Chemical Information: February 2012

Wednesday, February 29, 2012

Computational Toxicology Research Program

Chemical Name: 1-Propanamine, 3-(isodecyloxy)-
IUPAC Name: 3-[(8-methylnonyl)oxy]propan-1-amine
CAS RN: 30113-45-2
Description: mixture or formulation
STRUCTURE Formula: C13H29NO
Molecular Weight: 215.3755
SMILES: NCCCOCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Undecanol
IUPAC Name: undecan-2-ol
CAS RN: 30207-98-8
Description: mixture or formulation
STRUCTURE Formula: C11H24O
Molecular Weight: 172.3077
SMILES: OC(CCCCCCCCC)C
Note: mixture of 1,2,3,4,5,6- undecanols, structure shown 2-undecanol

Chemical Name: Isooctadecanoic acid
IUPAC Name: 16-methylheptadecanoic acid
CAS RN: 30399-84-9
Description: mixture or formulation
STRUCTURE Formula: C18H36O2
Molecular Weight: 284.4772
SMILES: O=C(O)CCCCCCCCCCCCCCC(C)C
Note: mixture of isooctyldecanyl isomers, structure shown 16-methylheptadecanoid acid

Chemical Name: 2-Butenenitrile, 2-methyl-, (2E)-
IUPAC Name: (2E)-2-methylbut-2-enenitrile
CAS RN: 30574-97-1
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#C/C(C)=C/C
Note: stereochem

Chemical Name: Acetic acid, mercapto-, monoester with 1,2,3-propanetriol
IUPAC Name: 2-hydroxy-1-(hydroxymethyl)ethyl mercaptoacetate
CAS RN: 30618-84-9
Description: mixture or formulation
STRUCTURE Formula: C5H10O4S
Molecular Weight: 166.1955
SMILES: O=C(CS)OC(CO)CO
Note: mixture of propanetriol esters, structure shown 2-hydroxy-1-(hydroxymethyl)ethyl

Chemical Name: D-gluco-Heptonic acid, monosodium salt, (2.xi.)-
IUPAC Name: sodium D-glucoheptanoate
CAS RN: 31138-65-5
Description: single chemical compound
STRUCTURE Formula: C7H13NaO8
Molecular Weight: 248.1631
SMILES: [O-]C([C@@H]([C@H]([C@@H]([C@@H](C(CO)O)O)O)O)O)=O.[Na+]
Note: parent [23351-51-1]

Chemical Name: Octadecanoic acid, tridecyl ester
IUPAC Name: tridecyl stearate
CAS RN: 31556-45-3
Description: single chemical compound
STRUCTURE Formula: C31H62O2
Molecular Weight: 466.8228
SMILES: O=C(OCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
Note:

Chemical Name: Octadecanoic acid, monoester with 1,2,3-propanetriol
IUPAC Name: 2-hydroxy-1-(hydroxymethyl)ethyl stearate
CAS RN: 31566-31-1
Description: mixture or formulation
STRUCTURE Formula: C21H42O4
Molecular Weight: 358.5558
SMILES: OCC(CO)OC(CCCCCCCCCCCCCCCCC)=O
Note: mixture of propanetriol esters, structure shown 2-hydroxy-1-(hydroxymethyl)ethyl

Chemical Name: Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)
IUPAC Name: tris(2,4-di-tert-butylphenyl) phosphite
CAS RN: 31570-04-4
Description: single chemical compound
STRUCTURE Formula: C42H63O3P
Molecular Weight: 646.9216
SMILES: CC(C)(C)C1=CC=C(OP(OC3=CC=C(C(C)(C)C)C=C3C(C)(C)C)OC2=C(C(C)(C)C)C=C(C(C)(C)C)C=C2)C(C(C)(C)C)=C1
Note:

Chemical Name: 3-Cyclohexene-1-carboxaldehyde, 4-(4-hydroxy-4-methylpentyl)-
IUPAC Name: 4-(4-hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde
CAS RN: 31906-04-4
Description: single chemical compound
STRUCTURE Formula: C13H22O2
Molecular Weight: 210.3126
SMILES: O=CC1CC=C(CCCC(O)(C)C)CC1
Note:

Chemical Name: 2,5-Furandione, 3-(hexadecenyl)dihydro-
IUPAC Name: 3-[(1E)-hexadec-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 32072-96-1
Description: mixture or formulation
STRUCTURE Formula: C20H34O3
Molecular Weight: 322.4822
SMILES: O=C1OC(CC1/C=C/CCCCCCCCCCCCCC)=O
Note: mixture of hexadecenyl isomers, structure shown 1E

Chemical Name: Benzene, (1-methylethyl)-, monosulfo deriv., sodium salt
IUPAC Name: sodium 2-isopropylbenzenesulfonate
CAS RN: 32073-22-6
Description: mixture or formulation
STRUCTURE Formula: C9H11NaO3S
Molecular Weight: 222.2366
SMILES: O=S(C1=CC=CC=C1C(C)C)([O-])=O.[Na+]
Note: mixture of o-, m-, p- isomers, structure shown o-

Computational Toxicology Research Program

Chemical Name: Benzenesulfonic acid, dodecyl(sulfophenoxy)-, disodium salt
IUPAC Name: disodium 2-dodecyl-3-(2-sulfonatophenoxy)benzenesulfonate
CAS RN: 28519-02-0
Description: mixture or formulation
STRUCTURE Formula: C24H32Na2O7S2
Molecular Weight: 542.6162
SMILES: O=S(C1=CC=CC(OC2=C(S(=O)([O-])=O)C=CC=C2)=C1CCCCCCCCCCCC)([O-])=O.[Na+].[Na+]
Note: mixture of o-, m-, p- isomers, structure shown o-

Chemical Name: 1,2-Benzenedicarboxylic acid, diisononyl ester
IUPAC Name: bis(7-methyloctyl) phthalate
CAS RN: 28553-12-0
Description: mixture or formulation
STRUCTURE Formula: C26H42O4
Molecular Weight: 418.6093
SMILES: C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O
Note: mixture of C-9 isomers primarly methyloctyl and dimethylhepyl phthalates structure shown bis(7-methyloctyl) phthalate

Chemical Name: Zinc, bis(O,O-diisooctyl phosphorodithioato-.kappa.S,.kappa.S')-
IUPAC Name: zinc O,O-bis( 6-methylheptyl) dithiophosphate
CAS RN: 28629-66-5
Description: mixture or formulation
STRUCTURE Formula: C32H68O4P2S4Zn
Molecular Weight: 772.4964
SMILES: [S-]P(OCCCCCC(C)C)(OCCCCCC(C)C)=S.[S-]P(OCCCCCC(C)C)(OCCCCCC(C)C)=S.[Zn+2]
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl, parent [26999-29-1]

Chemical Name: Methoxy-1-propanol
IUPAC Name: 1-methoxypropan-1-ol
CAS RN: 28677-93-2
Description: mixture or formulation
STRUCTURE Formula: C4H10O2
Molecular Weight: 90.121
SMILES: OC(OC)CC
Note: mixture of 1 (2)-methoxypropan-1 (2)-ol, structure shown 1-, 1-

Chemical Name: 2,5-Furandione, dihydro-3-(octadecenyl)-
IUPAC Name: 3-[(1E)-octadec-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 28777-98-2
Description: mixture or formulation
STRUCTURE Formula: C22H38O3
Molecular Weight: 350.5353
SMILES: O=C1OC(CC1/C=C/CCCCCCCCCCCCCCCC)=O
Note: mixture of octadecenyl isomers, stucture shown 1E, stereochem

Chemical Name: Benzothiazole, 2-[(chloromethyl)thio]-
IUPAC Name: 2-[(chloromethyl)thio]-1,3-benzothiazole
CAS RN: 28908-00-1
Description: single chemical compound
STRUCTURE Formula: C8H6ClNS2
Molecular Weight: 215.7229
SMILES: ClCSC1=NC2=C(C=CC=C2)S1
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-[(1-oxo-2-propenyl)oxy]-, ether with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol (3:1)
IUPAC Name: 2-(2,2-bis{[2-(acryloyloxy)ethoxy]methyl}butoxy)ethyl acrylate
CAS RN: 28961-43-5
Description: macromolecule
STRUCTURE Formula: C21H32O9
Molecular Weight: 428.4734
SMILES: O=C(OCCOCC(CC)(COCCOC(C=C)=O)COCCOC(C=C)=O)C=C
Note:

Chemical Name: 1,1'-Biphenyl, phenoxy-
IUPAC Name: 2-phenoxybiphenyl
CAS RN: 28984-89-6
Description: mixture or formulation
STRUCTURE Formula: C18H14O
Molecular Weight: 246.3032
SMILES: C1(C2=CC=CC=C2)=C(OC3=CC=CC=C3)C=CC=C1
Note: mixture of 2,3,4-phenoxybiphenyl, structure shown 2-

Chemical Name: Phenol, nonyl-, barium salt
IUPAC Name: barium bis(2-nonylphenolate)
CAS RN: 28987-17-9
Description: mixture or formulation
STRUCTURE Formula: C30H46BaO2
Molecular Weight: 576.012
SMILES: [O-]C1=CC=CC=C1CCCCCCCCC.[O-]C2=CC=CC=C2CCCCCCCCC.[Ba+2]
Note: mixture of o-, m-, p- isomers, structure shown m-, parent [25154-52-3]

Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, sodium salt
IUPAC Name: sodium hydrogen (1-hydroxy-1-phosphonoethyl)phosphonate
CAS RN: 29329-71-3
Description: single chemical compound
STRUCTURE Formula: C2H7NaO7P2
Molecular Weight: 228.0101
SMILES: O=P(O)(C(O)(C)P([O-])(O)=O)O.[Na+]
Note:

Chemical Name: 1H-Benzotriazole, 4(or 5)-methyl-
IUPAC Name: 4-methyl-1H-1,2,3-benzotriazole
CAS RN: 29385-43-1
Description: mixture or formulation
STRUCTURE Formula: C7H7N3
Molecular Weight: 133.1506
SMILES: Cc1cccc2/N=NNc12
Note: mixture of 4-methyl-1H-1,2,3-benzotriazole [29878-31-7] and 5-methyl-1H-1,2,3-benzotriazole [136-85-6], structure shown 4-methyl-1H-1,2,3-benzotriazole

Chemical Name: 2-Propenoic acid, isooctyl ester
IUPAC Name: 6-methylheptyl acrylate
CAS RN: 29590-42-9
Description: mixture or formulation
STRUCTURE Formula: C11H20O2
Molecular Weight: 184.2753
SMILES: O=C(OCCCCCC(C)C)C=C
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: Propanoic acid, 3-(dodecylthio)-, 2,2-bis[[3-(dodecylthio)-1-oxopropoxy]methyl]-1,3-propanediyl ester
IUPAC Name: 3-{[3-(dodecylthio)propanoyl]oxy}-2,2-bis({[3-(dodecylthio)propanoyl]oxy}methyl)propyl 3-(dodecylthio)propanoate
CAS RN: 29598-76-3
Description: single chemical compound
STRUCTURE Formula: C65H124O8S4
Molecular Weight: 1161.9353
SMILES: O=C(CCSCCCCCCCCCCCC)OCC(COC(CCSCCCCCCCCCCCC)=O)(COC(CCSCCCCCCCCCCCC)=O)COC(CCSCCCCCCCCCCCC)=O
Note:

Chemical Name: Phosphoric acid, isodecyl diphenyl ester
IUPAC Name: 8-methylnonyl diphenyl phosphate
CAS RN: 29761-21-5
Description: mixture or formulation
STRUCTURE Formula: C22H31O4P
Molecular Weight: 390.4529
SMILES: O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2)OCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Hexadecanoic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl palmitate
CAS RN: 29806-73-3
Description: single chemical compound
STRUCTURE Formula: C24H48O2
Molecular Weight: 368.6367
SMILES: O=C(OCC(CC)CCCC)CCCCCCCCCCCCCCC
Note:

Chemical Name: 2-Propanol, 1-(2-butoxy-1-methylethoxy)-
IUPAC Name: 1-(2-butoxy-1-methylethoxy)propan-2-ol
CAS RN: 29911-28-2
Description: single chemical compound
STRUCTURE Formula: C10H22O3
Molecular Weight: 190.2799
SMILES: OC(C)COC(C)COCCCC
Note:

Chemical Name: 2-Propenoic acid, 2-methyl-, isodecyl ester
IUPAC Name: 8-methylnonyl methacrylate
CAS RN: 29964-84-9
Description: mixture or formulation
STRUCTURE Formula: C14H26O2
Molecular Weight: 226.355
SMILES: O=C(OCCCCCCCC(C)C)C(C)=C
Note: mixture of decyl isomers, structure shown 8-methylnonyl

Computational Toxicology Research Program

Chemical Name: Benzenesulfonic acid, dodecyl-
IUPAC Name: 4-(1-ethyldecyl)benzenesulfonic acid
CAS RN: 27176-87-0
Description: mixture or formulation
STRUCTURE Formula: C18H30O3S
Molecular Weight: 326.494
SMILES: O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)(O)=O
Note: mixture benzenesulfonic acids with the dodecyl chain attached at the 2-,3-,or 4- position; structure shown 3-

Chemical Name: Hexanedioic acid, diisodecyl ester
IUPAC Name: bis(8-methylnonyl) adipate
CAS RN: 27178-16-1
Description: mixture or formulation
STRUCTURE Formula: C26H50O4
Molecular Weight: 426.6728
SMILES: O=C(OCCCCCCCC(C)C)CCCCC(OCCCCCCCC(C)C)=O
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Phenol, (1,1,3,3-tetramethylbutyl)-
IUPAC Name: 2-(1,1,3,3-tetramethylbutyl)phenol
CAS RN: 27193-28-8
Description: mixture or formulation
STRUCTURE Formula: C14H22O
Molecular Weight: 206.3239
SMILES: OC1=C(C(C)(C)CC(C)(C)C)C=CC=C1
Note: mixture of o-, m-, p- isomers, structure shown o-

Chemical Name: Phenol, dodecyl-
IUPAC Name: 2-dodecylphenol
CAS RN: 27193-86-8
Description: mixture or formulation
STRUCTURE Formula: C18H30O
Molecular Weight: 262.4302
SMILES: OC1=C(CCCCCCCCCCCC)C=CC=C1
Note: mixture of o-, m-, p- isomers, structure shown o-

Chemical Name: Nonene
IUPAC Name: (2E)-non-2-ene
CAS RN: 27215-95-8
Description: mixture or formulation
STRUCTURE Formula: C9H18
Molecular Weight: 126.2392
SMILES: C/C=C/CCCCCC
Note: mixture of 1,2,3,4-nonene and their Z,E isomers, structure shown 2E, stereochem

Chemical Name: Nitric acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl nitrate
CAS RN: 27247-96-7
Description: single chemical compound
STRUCTURE Formula: C8H17NO3
Molecular Weight: 175.2255
SMILES: [O-][N+](OCC(CC)CCCC)=O
Note:

Chemical Name: 1,2,4-Benzenetricarboxylic acid, triisooctyl ester
IUPAC Name: tris(6-methylheptyl) benzene-1,2,4-tricarboxylate
CAS RN: 27251-75-8
Description: mixture or formulation
STRUCTURE Formula: C33H54O6
Molecular Weight: 546.7783
SMILES: O=C(OCCCCCC(C)C)C1=CC=C(C(OCCCCCC(C)C)=O)C=C1C(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: Neodecanoic acid, cobalt salt
IUPAC Name: cobalt(2+) bis(2-ethyl-2,5-dimethylhexanoate)
CAS RN: 27253-31-2
Description: mixture or formulation
STRUCTURE Formula: C20H38CoO4
Molecular Weight: 401.4465
SMILES: O=C([O-])C(CC)(C)CCC(C)C.O=C([O-])C(CC)(C)CCC(C)C.[Co+2]
Note: mixture of decanyl isomers and oxidative states of cobalt (+2, +3), structure shown 2-ethyl-2,5-dimethylhexanoic

Chemical Name: Acetic acid, mercapto-, isooctyl ester, antimony(3+) salt
IUPAC Name: antimony(3+) tris{2-[(6-methylheptyl)oxy]-2-oxoethanethiolate}
CAS RN: 27288-44-4
Description: mixture or formulation
STRUCTURE Formula: C30H57O6S3Sb
Molecular Weight: 731.725
SMILES: [S-]CC(OCCCCCC(C)C)=O.[S-]CC(OCCCCCC(C)C)=O.[S-]CC(OCCCCCC(C)C)=O.[Sb+3]
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Benzenesulfonic acid, dodecyl-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
IUPAC Name: 4-(1-ethyldecyl)benzenesulfonic acid - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 27323-41-7
Description: mixture or formulation
STRUCTURE Formula: C24H45NO6S
Molecular Weight: 475.6822
SMILES: O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)(O)=O.OCCN(CCO)CCO
Note: mixture benzenesulfonic acids with the dodecyl chain attached at the 2-,3-,or 4- position; structure shown 3-; parent [27176-87-0]

Chemical Name: 1,2-Benzenedicarboxylic acid, diisooctyl ester
IUPAC Name: bis(6-methylheptyl) phthalate
CAS RN: 27554-26-3
Description: mixture or formulation
STRUCTURE Formula: C24H38O4
Molecular Weight: 390.5561
SMILES: O=C(OCCCCCC(C)C)C1=CC=CC=C1C(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: Phenol, (1-methyl-1-phenylethyl)-
IUPAC Name: 3-(1-methyl-1-phenylethyl)phenol
CAS RN: 27576-86-9
Description: mixture or formulation
STRUCTURE Formula: C15H16O
Molecular Weight: 212.2869
SMILES: OC1=CC=CC(C(C2=CC=CC=C2)(C)C)=C1
Note: mixture of o-, m-, p- isomers, structure shown m-

Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-
IUPAC Name: 1,3,5-tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione
CAS RN: 27676-62-6
Description: single chemical compound
STRUCTURE Formula: C48H69N3O6
Molecular Weight: 784.078
SMILES: O=C(N(CC4=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C4)C(N1CC2=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C2)=O)N(CC3=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C3)C1=O
Note:

Chemical Name: 2-Propenoic acid, 2-methyl-, monoester with 1,2-propanediol
IUPAC Name: 2-hydroxypropyl 2-methylacrylate
CAS RN: 27813-02-1
Description: mixture or formulation
STRUCTURE Formula: C7H12O3
Molecular Weight: 144.1684
SMILES: O=C(OCC(O)C)C(C)=C
Note: mixture of propyl esters, structure shown 2-hydroxypropyl

Chemical Name: Butanedioic acid, (tetrapropenyl)-
IUPAC Name: tetra-(1E)-prop-1-en-1-ylsuccinic acid
CAS RN: 27859-58-1
Description: mixture or formulation
STRUCTURE Formula: C16H22O4
Molecular Weight: 278.3435
SMILES: O=C(O)C(/C=C/C)(/C=C/C)C(/C=C/C)(/C=C/C)C(O)=O
Note: mixture of Z,E isomers, structure shown E, stereochem

Chemical Name: Benzene, ethenylethyl-
IUPAC Name: 1-ethyl-2-vinylbenzene
CAS RN: 28106-30-1
Description: mixture or formulation
STRUCTURE Formula: C10H12
Molecular Weight: 132.2023
SMILES: CCC1=C(C=C)C=CC=C1
Note: mixture of o-, m-, p- isomers, structure shown o-

Chemical Name: Octadecanoic acid, 2-(hydroxymethyl)-2-[[(1-oxooctadecyl)oxy]methyl]-1,3-propanediyl ester
IUPAC Name: 2-(Hydroxymethyl)-2-(((1-oxooctadecyl)oxy)methyl)propane-1,3-diyl distearate
CAS RN: 28188-24-1
Description: single chemical compound
STRUCTURE Formula: C59H114O7
Molecular Weight: 935.5323
SMILES: O=C(OCC(CO)(COC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCCC
Note:

Chemical Name: Hydroperoxide, 2,6,6-trimethylbicyclo[3.1.1]heptyl
IUPAC Name: 2,6,6-trimethylbicyclo[3.1.1]hept-1-yl hydroperoxide
CAS RN: 28324-52-9
Description: single chemical compound
STRUCTURE Formula: C10H18O2
Molecular Weight: 170.2487
SMILES: OOC1(C2)C(C)CCC2C(C)1C
Note:

Chemical Name: Benzenesulfonic acid, (1-methylethyl)-, sodium salt
IUPAC Name: sodium 3-isopropylbenzenesulfonate
CAS RN: 28348-53-0
Description: mixture or formulation
STRUCTURE Formula: C9H11NaO3S
Molecular Weight: 222.2366
SMILES: O=S(C1=CC=CC(C(C)C)=C1)([O-])=O.[Na+]
Note: mixture of o-, m-, p- isomers, structure shown m-

Chemical Name: Nonanedioic acid, diisodecyl ester
IUPAC Name: bis(8-methylnonyl) azelaate
CAS RN: 28472-97-1
Description: mixture or formulation
STRUCTURE Formula: C29H56O4
Molecular Weight: 468.7525
SMILES: O=C(OCCCCCCCC(C)C)CCCCCCCC(OCCCCCCCC(C)C)=O
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Nonanol
IUPAC Name: nonan-1-ol
CAS RN: 28473-21-4
Description: mixture or formulation
STRUCTURE Formula: C9H20O
Molecular Weight: 144.2564
SMILES: CCCCCCCCCO
Note: mixture of nonanols, structure shown 1- [143-08-8]

Computational Toxicology Research Program

Chemical Name: Benzene, 1,3-diisocyanatomethyl-
IUPAC Name: 2,4-diisocyanato-1-methylbenzene
CAS RN: 26471-62-5
Description: mixture or formulation
STRUCTURE Formula: C9H6N2O2
Molecular Weight: 174.1561
SMILES: O=C=NC1=CC(N=C=O)=CC=C1C
Note: mixture of 2,4-diisocyanate toluene [584-84-9] and 2,6-diisocyanate toluene [91-08-7], structure shown 2,4-diisocyanate toluene

Chemical Name: 4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydrodimethyl-
IUPAC Name: 2,5-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
CAS RN: 26472-00-4
Description: mixture or formulation
STRUCTURE Formula: C12H16
Molecular Weight: 160.2554
SMILES: CC2=CC3C1C(C2C3)C=C(C)C1
Note: mixture of dimethyl derivatives, srtructure shown 2,5-

Chemical Name: Phenol, nonyl-, phosphite (3:1)
IUPAC Name: tris(4-nonylphenyl) phosphite
CAS RN: 26523-78-4
Description: single chemical compound
STRUCTURE Formula: C45H69O3P
Molecular Weight: 689.0013
SMILES: CCCCCCCCCC3=CC=C(C=C3)OP(OC2=CC=C(CCCCCCCCC)C=C2)OC1=CC=C(CCCCCCCCC)C=C1
Note:

Chemical Name: Phosphorous acid, isodecyl diphenyl ester
IUPAC Name: 8-methylnonyl diphenyl phosphite
CAS RN: 26544-23-0
Description: mixture or formulation
STRUCTURE Formula: C22H31O3P
Molecular Weight: 374.4535
SMILES: CC(C)CCCCCCCOP(OC2=CC=CC=C2)OC1=CC=CC=C1
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: 2,5-Furandione, dihydro-3-(tetrapropenyl)-
IUPAC Name: 3-[(1E)-1,3,5,7-tetramethyloct-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 26544-38-7
Description: mixture or formulation
STRUCTURE Formula: C16H26O3
Molecular Weight: 266.3758
SMILES: O=C1OC(CC1/C(C)=C/C(C)CC(C)CC(C)C)=O
Note: mixture of Z,E isomers, mixture of dodecenyl isomers, structure shown E-1,3,5,7-tetramethyl, stereochem

Chemical Name: Zinc, bis[O-(2-ethylhexyl) O-(2-methylpropyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-
IUPAC Name: zinc bis(O-(2-ethylhexyl)) bis(O-(isobutyl))bis(dithiophosphate)
CAS RN: 26566-95-0
Description: single chemical compound
STRUCTURE Formula: C24H52O4P2S4Zn
Molecular Weight: 660.2838
SMILES: [S-]P(OCC(CC)CCCC)(OCC(C)C)=S.[S-]P(OCC(CC)CCCC)(OCC(C)C)=S.[Zn+2]
Note:

Chemical Name: 1,3-Isobenzofurandione, polymer with 1,2-ethanediol, 2,5-furandione and 1,2-propanediol
IUPAC Name:
CAS RN: 26588-55-6
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.,.alpha.'-[[(9Z)-9-octadecenylimino]di-2,1-ethanediyl]bis[.omega.-hydroxy-
IUPAC Name: 2,2'-{[(9Z)-octadec-9-en-1-ylimino]bis(oxy)}diethanol
CAS RN: 26635-93-8
Description: macromolecule
STRUCTURE Formula: C22H45NO4
Molecular Weight: 387.597
SMILES: OCCON(OCCO)CCCCCCCC/C=CCCCCCCCC
Note:

Chemical Name: Acetic acid, 2,2'-[(dimethylstannylene)bis(thio)]bis-, diisooctyl ester
IUPAC Name: 6-methylheptyl 4,4,14-trimethyl-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 26636-01-1
Description: mixture or formulation
STRUCTURE Formula: C22H44O4S2Sn
Molecular Weight: 555.4224
SMILES: O=C(CS[Sn](SCC(OCCCCCC(C)C)=O)(C)C)OCCCCCC(C)C
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: 2,5-Furandione, dihydro-3-(octenyl)-
IUPAC Name: 3-[(1E)-oct-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 26680-54-6
Description: mixture or formulation
STRUCTURE Formula: C12H18O3
Molecular Weight: 210.2695
SMILES: O=C1OC(CC1/C=C/CCCCCC)=O
Note: mixture of Z,E isomers, structure shown E, stereochem

Chemical Name: 2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane, 3,9-bis[2,4-bis(1,1-dimethylethyl)phenoxy]-
IUPAC Name: 3,9-bis(2,4-di-tert-butylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CAS RN: 26741-53-7
Description: single chemical compound
STRUCTURE Formula: C33H50O6P2
Molecular Weight: 604.694
SMILES: CC(C)(C)C4=C(C=CC(C(C)(C)C)=C4)OP(OC2)OCC12COP(OC3=C(C(C)(C)C)C=C(C(C)(C)C)C=C3)OC1
Note:

Chemical Name: Neodecaneperoxoic acid, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl 2-ethyl-2,5-dimethylhexaneperoxoate
CAS RN: 26748-41-4
Description: mixture or formulation
STRUCTURE Formula: C14H28O3
Molecular Weight: 244.3703
SMILES: O=C(OOC(C)(C)C)C(CC)(C)CCC(C)C
Note: mixture of decanyl isomers, structure shown 2-ethyl-2,5-dimethylhexane

Chemical Name: 1,2-Benzenedicarboxylic acid, diisodecyl ester
IUPAC Name: bis(7,7-dimethyloctyl) phthalate
CAS RN: 26761-40-0
Description: mixture or formulation
STRUCTURE Formula: C28H46O4
Molecular Weight: 446.6624
SMILES: O=C(OCCCCCCC(C)(C)C)C1=C(C(OCCCCCCC(C)(C)C)=O)C=CC=C1
Note: approx 80% dimethyl and 10% each of trimethyl and monomethyl alkyl chains, structure shown dimethyloctyl

Chemical Name: Neodecanoic acid, oxiranylmethyl ester
IUPAC Name: oxiran-2-yl 2-ethyl-2,5-dimethylhexanoate
CAS RN: 26761-45-5
Description: mixture or formulation
STRUCTURE Formula: C13H24O3
Molecular Weight: 228.3279
SMILES: O=C(OCC1OC1)C(CC)(C)CCC(C)C
Note: mixture of decanyl isomers, structure shown 2-ethyl-2,5-dimethylhexanyl

Chemical Name: Isononanoic acid
IUPAC Name: 7-methyloctanoic acid
CAS RN: 26896-18-4
Description: mixture or formulation
STRUCTURE Formula: C9H18O2
Molecular Weight: 158.238
SMILES: O=C(O)CCCCCC(C)C
Note: mixture of nonyl isomers structure shown 7-methyloctyl

Chemical Name: Neodecanoic acid
IUPAC Name: 2-ethyl-2,5-dimethylhexanoic acid
CAS RN: 26896-20-8
Description: mixture or formulation
STRUCTURE Formula: C10H20O2
Molecular Weight: 172.2646
SMILES: O=C(O)C(CC)(C)CCC(C)C
Note: mixture of decanyl isomers, structure shown 2-ethyl-2,5-dimethylhexanoic

Chemical Name: Benzene, (chloromethyl)ethyl-
IUPAC Name: 1-(chloromethyl)-3-ethylbenzene
CAS RN: 26968-58-1
Description: mixture or formulation
STRUCTURE Formula: C9H11Cl
Molecular Weight: 154.6366
SMILES: ClCC1=CC=CC(CC)=C1
Note: mixture of o-,m-, p-isomers, structure shown m-

Chemical Name: Phenol, thiobis[dodecyl-, calcium salt (1:1)
IUPAC Name: calcium 3,3'-thiobis(2-dodecylphenolate)
CAS RN: 26998-97-0
Description: mixture or formulation
STRUCTURE Formula: C36H56CaO2S
Molecular Weight: 592.9716
SMILES: [O-]C1=CC=CC(SC2=C(CCCCCCCCCCCC)C([O-])=CC=C2)=C1CCCCCCCCCCCC.[Ca+2]
Note: mixture of isomeric C12-alkylated phenols, structure shown 2-

Chemical Name: Phosphorodithioic acid, O,O-diisooctyl ester
IUPAC Name: O,O-bis(6-methylheptyl) hydrogen dithiophosphate
CAS RN: 26999-29-1
Description: mixture or formulation
STRUCTURE Formula: C16H35O2PS2
Molecular Weight: 354.5517
SMILES: S=P(OCCCCCC(C)C)(S)OCCCCCC(C)C
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: 1,6-Hexanediamine, N,N,N',N'-tetrabutyl-
IUPAC Name: N,N,N',N'-tetrabutylhexane-1,6-diamine
CAS RN: 27090-63-7
Description: single chemical compound
STRUCTURE Formula: C22H48N2
Molecular Weight: 340.6299
SMILES: CCCCN(CCCC)CCCCCCN(CCCC)CCCC
Note:

Chemical Name: Propanol, oxybis-, dibenzoate
IUPAC Name: oxydipropane-3,1-diyl dibenzoate
CAS RN: 27138-31-4
Description: mixture or formulation
STRUCTURE Formula: C20H22O5
Molecular Weight: 342.3857
SMILES: O=C(C1=CC=CC=C1)OCCCOCCCOC(C2=CC=CC=C2)=O
Note: mixture of propylene glycol isomers, structure shown 1,3-

Chemical Name: Phosphorodithioic acid, O,O-bis(methylphenyl) ester
IUPAC Name: O,O-bis(2-methylphenyl) hydrogen dithiophosphate
CAS RN: 27157-94-4
Description: mixture or formulation
STRUCTURE Formula: C14H15O2PS2
Molecular Weight: 310.3715
SMILES: SP(OC1=C(C)C=CC=C1)(OC2=C(C)C=CC=C2)=S
Note: mixture of methylphenyl isomers, structure shown 2-methylphenyl

Computational Toxicology Research Program

Chemical Name: 2-Naphthalenesulfonic acid, 6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfophenyl)azo]-, disodium salt
IUPAC Name: disodium 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CAS RN: 25956-17-6
Description: single chemical compound
STRUCTURE Formula: C18H14N2Na2O8S2
Molecular Weight: 496.4219
SMILES: [O-]S(c3ccc1c(c3)ccc(O)c1/N=N/c2cc(C)c(S([O-])(=O)=O)cc2OC)(=O)=O.[Na+].[Na+]
Note: C.I.16035

Chemical Name: Phenol, 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)-
IUPAC Name: 2-(2H-benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)phenol
CAS RN: 25973-55-1
Description: single chemical compound
STRUCTURE Formula: C22H29N3O
Molecular Weight: 351.4852
SMILES: OC1=C(N2N=C(C=CC=C3)C3=N2)C=C(C(C)(C)CC)C=C1C(C)(C)CC
Note:

Chemical Name: 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester
IUPAC Name: bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate
CAS RN: 26040-51-7
Description: single chemical compound
STRUCTURE Formula: C24H34Br4O4
Molecular Weight: 706.1404
SMILES: O=C(OCC(CC)CCCC)C1=C(Br)C(Br)=C(Br)C(Br)=C1C(OCC(CC)CCCC)=O
Note:

Chemical Name: Terphenyl
IUPAC Name: 1,1':4',1''-terphenyl
CAS RN: 26140-60-3
Description: mixture or formulation
STRUCTURE Formula: C18H14
Molecular Weight: 230.3038
SMILES: C1(C2=CC=C(C3=CC=CC=C3)C=C2)=CC=CC=C1
Note: mixture of triphenyl isomers, structure shown 1,1':4',1''-terphenyl

Chemical Name: Benzenesulfonic acid, tridecyl-, sodium salt
IUPAC Name: sodium 4-(1-ethylundecyl)benzenesulfonate
CAS RN: 26248-24-8
Description: mixture or formulation
STRUCTURE Formula: C19H31NaO3S
Molecular Weight: 362.5024
SMILES: O=S(C1=CC=C(C(CCCCCCCCCC)CC)C=C1)([O-])=O.[Na+]
Note: mixture benzenesulfonate salts with the tridecyl chain attached at the 2-,3-,or 4- position; structure shown 3-; parent [25496-01-9]

Chemical Name: Benzenesulfonic acid, dodecyl-, compd. with 2-propanamine (1:1)
IUPAC Name: 4-(1-ethyldecyl)benzenesulfonic acid - propan-2-amine (1:1)
CAS RN: 26264-05-1
Description: mixture or formulation
STRUCTURE Formula: C21H39NO3S
Molecular Weight: 385.6043
SMILES: NC(C)C.O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)(O)=O
Note: mixture benzenesulfonic acids with the dodecyl chain attached at the 2-,3-,or 4- position; structure shown 3-; parent [27176-87-0]

Chemical Name: Benzenesulfonic acid, dodecyl-, calcium salt
IUPAC Name: calcium bis[4-(1-ethyldecyl)benzenesulfonate]
CAS RN: 26264-06-2
Description: mixture or formulation
STRUCTURE Formula: C36H58CaO6S2
Molecular Weight: 691.0501
SMILES: O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)([O-])=O.O=S(C2=CC=C(C(CCCCCCCCC)CC)C=C2)([O-])=O.[Ca+2]
Note: mixture benzenesulfonate salts with the dodecyl chain attached at the 2-,3-,or 4- position; structure shown 3-

Chemical Name: Sorbitan, tri-(9Z)-9-octadecenoate
IUPAC Name: 1,4-anhydro-2,3,6-tri-O--(9Z)-octadec-9-enoyl-D-glucitol
CAS RN: 26266-58-0
Description: mixture or formulation
STRUCTURE Formula: C60H108O8
Molecular Weight: 957.4947
SMILES: O[C@@H](COC(CCCCCCCC=C/CCCCCCCC)=O)[C@@]1([H])OC[C@H](OC(CCCCCCC/C=CCCCCCCCC)=O)[C@H]1OC(CCCCCCC/C=CCCCCCCCC)=O
Note: mixture of trioleate esters, structure shown 2,3,6, stereopchem

Chemical Name: Hexenal, 2-ethyl-
IUPAC Name: (2Z)-2-ethylhex-2-enal
CAS RN: 26266-68-2
Description: mixture or formulation
STRUCTURE Formula: C8H14O
Molecular Weight: 126.1962
SMILES: O=CC(CC)=C/CCC
Note: mixture of Z,E isomers structure shown Z, stereochem

Chemical Name: 2-Pentenenitrile, (2E)-
IUPAC Name: (2E)-pent-2-enenitrile
CAS RN: 26294-98-4
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#C/C=C/CC
Note: stereochem

Chemical Name: 1-Decanol, aluminum salt
IUPAC Name: aluminum tridecan-1-olate
CAS RN: 26303-54-8
Description: single chemical compound
STRUCTURE Formula: C30H63AlO3
Molecular Weight: 498.801
SMILES: [O-]CCCCCCCCCC.[O-]CCCCCCCCCC.[O-]CCCCCCCCCC.[Al+3]
Note: parent [112-30-1]

Chemical Name: Propanenitrile, 3-[(9Z)-9-octadecenylamino]-
IUPAC Name: 3-[(9Z)-octadec-9-en-1-ylamino]propanenitrile
CAS RN: 26351-32-6
Description: single chemical compound
STRUCTURE Formula: C21H40N2
Molecular Weight: 320.5557
SMILES: N#CCCNCCCCCCCCC=C/CCCCCCCC
Note: stereochem

Chemical Name: Phosphorodithioic acid, O,O-dimethyl ester, sodium salt
IUPAC Name: sodium O,O-dimethyl dithiophosphate
CAS RN: 26377-29-7
Description: single chemical compound
STRUCTURE Formula: C2H6NaO2PS2
Molecular Weight: 180.1614
SMILES: [S-]P(OC)(OC)=S.[Na+]
Note: parent [756-80-9]

Chemical Name: Phosphorous acid, isooctyl diphenyl ester
IUPAC Name: 6-methylheptyl diphenyl phosphite
CAS RN: 26401-27-4
Description: mixture or formulation
STRUCTURE Formula: C20H27O3P
Molecular Weight: 346.4003
SMILES: CC(C)CCCCCOP(OC2=CC=CC=C2)OC1=CC=CC=C1
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: Benzenesulfonic acid, dimethyl-, ammonium salt
IUPAC Name: ammonium 2,3-dimethylbenzenesulfonate
CAS RN: 26447-10-9
Description: mixture or formulation
STRUCTURE Formula: C8H13NO3S
Molecular Weight: 203.2587
SMILES: O=S(C1=CC=CC(C)=C1C)([O-])=O.[NH4+]
Note: mixture of 2,3-; 2,4-; 2,5; and 2,6-dimethylbenzenesulfonic acid, structure shown 2,3-

Chemical Name: Benzene, 1,1'-methylenebis[isocyanato-
IUPAC Name: 1,1'-methylenebis(2-isocyanatobenzene)
CAS RN: 26447-40-5
Description: mixture or formulation
STRUCTURE Formula: C15H10N2O2
Molecular Weight: 250.2521
SMILES: O=C=NC2=C(C=CC=C2)CC1=C(N=C=O)C=CC=C1
Note: mixture of 4,4'-,2,4'-,2,2'-diisocyanatodiphenylmethane, structure shown 2,2'-

Computational Toxicology Research Program

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-
IUPAC Name: ethylene glycol
CAS RN: 25322-68-3
Description: macromolecule
STRUCTURE Formula: C2H6O2
Molecular Weight: 62.0678
SMILES: C(CO)O
Note:

Chemical Name: Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-hydroxy-
IUPAC Name: propylene glycol
CAS RN: 25322-69-4
Description: macromolecule
STRUCTURE Formula: C3H8O2
Molecular Weight: 76.0944
SMILES: CC(CO)O
Note:

Chemical Name: Isodecanol
IUPAC Name: 8-methylnonan-1-ol
CAS RN: 25339-17-7
Description: mixture or formulation
STRUCTURE Formula: C10H22O
Molecular Weight: 158.2811
SMILES: OCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Heptene
IUPAC Name: (2E)-hept-2-ene
CAS RN: 25339-56-4
Description: mixture or formulation
STRUCTURE Formula: C7H14
Molecular Weight: 98.1861
SMILES: CCCC/C=C/C
Note: mixture of 1,2,3-heptene and their Z,E isomers, structure shown 2E, stereochem

Chemical Name: Benzene, diethyl-
IUPAC Name: 1,2-diethylbenzene
CAS RN: 25340-17-4
Description: mixture or formulation
STRUCTURE Formula: C10H14
Molecular Weight: 134.2182
SMILES: CCC1=CC=CC=C1CC
Note: mixture of o- [135-01-3], m- [141-93-5], and p-[105-05-5] isomers, structure shown o-

Chemical Name: Benzene, triethyl-
IUPAC Name: 1,3,5-triethylbenzene
CAS RN: 25340-18-5
Description: mixture or formulation
STRUCTURE Formula: C12H18
Molecular Weight: 162.2713
SMILES: CCC1=CC(CC)=CC(CC)=C1
Note: mixture of 1,2,3- [NOCAS], 1,2,4- [877-44-1], and 1,3,5-triethylbenzene [102-25-0], structure shown 1,3,5-triethylbenzene

Chemical Name: tert-Nonanethiol
IUPAC Name: 2-methyloctane-2-thiol
CAS RN: 25360-10-5
Description: single chemical compound
STRUCTURE Formula: C9H20S
Molecular Weight: 160.3201
SMILES: SC(C)(C)CCCCCC
Note:

Chemical Name: Benzenediamine, ar-methyl-
IUPAC Name: 2-methylbenzene-1,4-diamine
CAS RN: 25376-45-8
Description: mixture or formulation
STRUCTURE Formula: C7H10N2
Molecular Weight: 122.1677
SMILES: NC1=C(C)C=C(N)C=C1
Note: mixture of isomeric diaminetoluenes, structure shown 2-methylbenzene-1,4-diamine [95-70-5]

Chemical Name: 2,5-Furandione, 3-(dodecenyl)dihydro-
IUPAC Name: 3-[(1E)-dodec-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 25377-73-5
Description: mixture or formulation
STRUCTURE Formula: C16H26O3
Molecular Weight: 266.3758
SMILES: O=C(CC1/C=C/CCCCCCCCCC)OC1=O
Note: mixture of Z,E isomers, structure shown E, stereochem

Chemical Name: Octene
IUPAC Name: (2E)-oct-2-ene
CAS RN: 25377-83-7
Description: mixture or formulation
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: C/C=C/CCCCC
Note: mixture of 1,2,3,4-octene and their Z,E isomers, structure shown (2E)-oct-2-ene, stereochem

Chemical Name: Octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, sodium salt
IUPAC Name: sodium 2-{[2-(stearoyloxy)propanoyl]oxy}propanoate
CAS RN: 25383-99-7
Description: single chemical compound
STRUCTURE Formula: C24H43NaO6
Molecular Weight: 450.5844
SMILES: O=C(OC(C)C(OC(C([O-])=O)C)=O)CCCCCCCCCCCCCCCCC.[Na+]
Note: parent [5793-94-2]

Chemical Name: Phosphorous acid, triisodecyl ester
IUPAC Name: tris(8-methylnonyl) phosphite
CAS RN: 25448-25-3
Description: mixture or formulation
STRUCTURE Formula: C30H63O3P
Molecular Weight: 502.7932
SMILES: CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: Benzenesulfonic acid, tridecyl-
IUPAC Name: 4-(1-ethylundecyl)benzenesulfonic acid
CAS RN: 25496-01-9
Description: mixture or formulation
STRUCTURE Formula: C19H32O3S
Molecular Weight: 340.5206
SMILES: O=S(C1=CC=C(C(CCCCCCCCCC)CC)C=C1)(O)=O
Note: mixture benzenesulfonate salts with the tridecyl chain attached at the 2-,3-,or 4- position; structure shown 3-

Chemical Name: 9-Octadecenoic acid (9Z)-, monoester with 1,2,3-propanetriol
IUPAC Name: 2-hydroxy-1-(hydroxymethyl)ethyl (9Z)-octadec-9-enoate
CAS RN: 25496-72-4
Description: mixture or formulation
STRUCTURE Formula: C21H40O4
Molecular Weight: 356.5399
SMILES: OCC(CO)OC(CCCCCCC/C=CCCCCCCCC)=O
Note: mixture of propanetriol esters, structure shown 2-hydroxy-1-(hydroxymethyl)ethyl, stereochem

Chemical Name: Benzene, ethylmethyl-
IUPAC Name: 1-ethyl-3-methylbenzene
CAS RN: 25550-14-5
Description: mixture or formulation
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: CCC1=CC(C)=CC=C1
Note: mixture of o- [611-14-3], m- [620-14-4], p- [622-96-8] isomers, structure shown m-

Chemical Name: Phosphorous acid, diisodecyl phenyl ester
IUPAC Name: bis(8-methylnonyl) phenyl phosphite
CAS RN: 25550-98-5
Description: mixture or formulation
STRUCTURE Formula: C26H47O3P
Molecular Weight: 438.6233
SMILES: CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OC1=CC=CC=C1
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl

Chemical Name: 2-Propenoic acid, monoester with 1,2-propanediol
IUPAC Name: 2-hydroxypropyl prop-2-enoate
CAS RN: 25584-83-2
Description: mixture or formulation
STRUCTURE Formula: C6H10O3
Molecular Weight: 130.1432
SMILES: C=CC(=O)OCC(O)C
Note: mixture of 2- [999-61-1] and 3- [NOCAS] hydroxypropyl acrylate, structure shown 2-

Chemical Name: Phosphorous acid, tris(methylphenyl) ester
IUPAC Name: tris(2-methylphenyl) phosphite
CAS RN: 25586-42-9
Description: mixture or formulation
STRUCTURE Formula: C21H21O3P
Molecular Weight: 352.3634
SMILES: CC3=C(C=CC=C3)OP(OC2=C(C)C=CC=C2)OC1=C(C)C=CC=C1
Note: mixture of methylphenyl isomers, structure shown 2-methylphenyl

Chemical Name: Naphthalenesulfonic acid, dinonyl-, barium salt
IUPAC Name: barium bis(2,3-dinonylnaphthalene-1-sulfonate)
CAS RN: 25619-56-1
Description: mixture or formulation
STRUCTURE Formula: C56H86BaO6S2
Molecular Weight: 1056.7354
SMILES: O=S(C1=C(CCCCCCCCC)C(CCCCCCCCC)=CC2=C1C=CC=C2)([O-])=O.[O-]S(C3=C(CCCCCCCCC)C(CCCCCCCCC)=CC4=C3C=CC=C4)(=O)=O.[Ba+2]
Note: mixture of isomers

Chemical Name: 1,1'-Biphenyl, (1-methylethyl)-
IUPAC Name: 4-isopropylbiphenyl
CAS RN: 25640-78-2
Description: mixture or formulation
STRUCTURE Formula: C15H16
Molecular Weight: 196.2875
SMILES: CC(C)C2=CC=C(C=C2)C1=CC=CC=C1
Note: mixture of 2,3,4-isopropylbiphenol, structure shown 4-

Chemical Name: Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3)
IUPAC Name: N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide sulfate (2:3)
CAS RN: 25646-71-3
Description: single chemical compound
STRUCTURE Formula: C24H48N6O16S5
Molecular Weight: 836.9935
SMILES: O=S(NCCN(CC)C1=CC(C)=C(N)C=C1)(C)=O.O=S(O)(O)=O.O=S(NCCN(CC)C2=CC(C)=C(N)C=C2)(C)=O.O=S(O)(O)=O.O=S(O)(O)=O
Note: parent [92-09-1]

Chemical Name: Acetic acid, 2,2',2''-[(butylstannylidyne)tris(thio)]tris-, triisooctyl ester
IUPAC Name: 6-methylheptyl 4-butyl-14-methyl-4-({2-[(6-methylheptyl)oxy]-2-oxoethyl}thio)-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 25852-70-4
Description: mixture or formulation
STRUCTURE Formula: C34H66O6S3Sn
Molecular Weight: 785.7892
SMILES: O=C(OCCCCCC(C)C)CS[Sn](CCCC)(SCC(OCCCCCC(C)C)=O)SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: 2-Pentenenitrile, (2Z)-
IUPAC Name: (2Z)-pent-2-enenitrile
CAS RN: 25899-50-7
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CC=C/CC
Note: stereochem

Computational Toxicology Research Program

Chemical Name: Phenol, (1-methylethyl)-
IUPAC Name: 4-isopropylphenol
CAS RN: 25168-06-3
Description: mixture or formulation
STRUCTURE Formula: C9H12O
Molecular Weight: 136.191
SMILES: OC1=CC=C(C(C)C)C=C1
Note: mixture of 2- [88-69-7], 3- [618-45-1], and 4- [99-89-8] isopropylphenol, structure shown 4-

Chemical Name: Acetic acid, 2,2'-[(dibutylstannylene)bis(thio)]bis-, diisooctyl ester
IUPAC Name: 6-methylheptyl 4,4-dibutyl-14-methyl-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 25168-24-5
Description: mixture or formulation
STRUCTURE Formula: C28H56O4S2Sn
Molecular Weight: 639.5818
SMILES: O=C(OCCCCCC(C)C)CS[Sn](CCCC)(CCCC)SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers structure shown 6-methylheptyll

Chemical Name: Hexene
IUPAC Name: (2E)-hex-2-ene
CAS RN: 25264-93-1
Description: mixture or formulation
STRUCTURE Formula: C6H12
Molecular Weight: 84.1595
SMILES: CCC/C=C/C
Note: mixture of 1,2,3-hexene and their Z,E isomers, structure shown 2E

Chemical Name: Propanol, oxybis-
IUPAC Name: 1,1'-oxydipropan-1-ol
CAS RN: 25265-71-8
Description: mixture or formulation
STRUCTURE Formula: C6H14O3
Molecular Weight: 134.1736
SMILES: OC(OC(O)CC)CC
Note: mixture of 1,1'-; 2,2'-; and 3,3'-oxydipropan-1-ol, structure shown 1,1'-

Chemical Name: Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol
IUPAC Name: 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
CAS RN: 25265-77-4
Description: mixture or formulation
STRUCTURE Formula: C12H24O3
Molecular Weight: 216.3172
SMILES: OC(C(C)C)C(C)(C)COC(C(C)C)=O
Note: mixture of esters, structure shown 3-hydroxy-2,2,4-trimethylpentyl

Chemical Name: Benzene, bis(1-methylethyl)-
IUPAC Name: 1,2-diisopropylbenzene
CAS RN: 25321-09-9
Description: mixture or formulation
STRUCTURE Formula: C12H18
Molecular Weight: 162.2713
SMILES: CC(C)C1=CC=CC=C1C(C)C
Note: mixture of 1,2- [577-55-9]; 1,3- [99-62-7]; and 1,4-diisopropylbenzene [100-18-5], structure shown 1,2-

Chemical Name: Benzene, methyldinitro-
IUPAC Name: 1-methyl-2,4-dinitrobenzene
CAS RN: 25321-14-6
Description: mixture or formulation
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
Note:

Chemical Name: Benzenesulfonic acid, dimethyl-
IUPAC Name: 2,3-dimethylbenzenesulfonic acid
CAS RN: 25321-41-9
Description: mixture or formulation
STRUCTURE Formula: C8H10O3S
Molecular Weight: 186.2282
SMILES: O=S(C1=CC=CC(C)=C1C)(O)=O
Note: mixture of 2,3-; 2,4-; 2,5; and 2,6-dimethylbenzenesulfonic acid, structure shown 2,3-

Chemical Name: Naphthalenesulfonic acid, dinonyl-
IUPAC Name: 2,3-dinonylnaphthalene-1-sulfonic acid
CAS RN: 25322-17-2
Description: mixture or formulation
STRUCTURE Formula: C28H44O3S
Molecular Weight: 460.7122
SMILES: O=S(C1=C(CCCCCCCCC)C(CCCCCCCCC)=CC2=C1C=CC=C2)(O)=O
Note: mixture of isomers, structure shown 2,3-dinonyl

Computational Toxicology Research Program

Chemical Name: 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydromethyl-, (3aR,4S,7R,7aS)-rel-
IUPAC Name: (3aR,4S,7R)-3a-methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CAS RN: 25134-21-8
Description: single chemical compound
STRUCTURE Formula: C10H10O3
Molecular Weight: 178.1846
SMILES: O=C(C2[C@](C)1[C@@H]3C=C[C@H]2C3)OC1=O
Note: stereochem

Chemical Name: Piperazineethanol
IUPAC Name: 2-piperazin-2-ylethanol
CAS RN: 25154-38-5
Description: single chemical compound
STRUCTURE Formula: C6H14N2O
Molecular Weight: 130.1882
SMILES: OCCC1NCCNC1
Note:

Chemical Name: Phenol, nonyl-
IUPAC Name: 4-nonylphenol
CAS RN: 25154-52-3
Description: mixture or formulation
STRUCTURE Formula: C15H24O
Molecular Weight: 220.354
SMILES: CCCCCCCCCC1=CC=C(O)C=C1
Note: mixture of o-, m-, p- isomers structure shown p-

Chemical Name: Phenol, dimethyl-, phosphate (3:1)
IUPAC Name: tris(3,5-dimethylphenyl) phosphate
CAS RN: 25155-23-1
Description: mixture or formulation
STRUCTURE Formula: C24H27O4P
Molecular Weight: 410.4425
SMILES: Cc1cc(cc(C)c1)OP(=O)(Oc2cc(C)cc(C)c2)Oc3cc(C)cc(C)c3
Note: mixture of isomeric xylene phosphates, structure shown tris(3,5-dimethylphenyl) phosphate

Chemical Name: Peroxide, [1,3(or 1,4)-phenylenebis(1-methylethylidene)]bis[(1,1-dimethylethyl)
IUPAC Name: 1,4-bis[1-(tert-butylperoxy)-1-methylethyl]benzene
CAS RN: 25155-25-3
Description: mixture or formulation
STRUCTURE Formula: C20H34O4
Molecular Weight: 338.4816
SMILES: CC(C)(C)OOC(C)(C)c1ccc(cc1)C(C)(C)OOC(C)(C)C
Note: mixture of 1,3- and 1,4-bis[1-(tert-butylperoxy)-1-methylethyl]benzene, structure shown 1,4-

Chemical Name: Benzenesulfonic acid, dodecyl-, sodium salt
IUPAC Name: sodium 4-(1-ethyldecyl)benzenesulfonate
CAS RN: 25155-30-0
Description: mixture or formulation
STRUCTURE Formula: C18H29NaO3S
Molecular Weight: 348.4758
SMILES: O=S(C1=CC=C(C(CCCCCCCCC)CC)C=C1)([O-])=O.[Na+]
Note: mixture benzenesulfonate salts with the dodecyl chain attached at any but terminal C's; structure shown 3-; parent [27176-87-0]

Chemical Name: Butene
IUPAC Name: but-1-ene
CAS RN: 25167-67-3
Description: mixture or formulation
STRUCTURE Formula: C4H8
Molecular Weight: 56.1063
SMILES: CCC=C
Note: mixture of 1- [106-98-9] and 2-butene [107-01-7], structure shown 1-

Chemical Name: Pentene, 2,4,4-trimethyl-
IUPAC Name: 2,4,4-trimethylpent-1-ene
CAS RN: 25167-70-8
Description: mixture or formulation
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CC(C)(C)CC(C)=C
Note: mixture of 1- [107-39-1] and 2- [107-40-4] trimethylpentene, structure shown 1-

Chemical Name: Benzene, chloromethyl-
IUPAC Name: 1-chloro-3-methylbenzene
CAS RN: 25168-05-2
Description: mixture or formulation
STRUCTURE Formula: C7H7Cl
Molecular Weight: 126.5835
SMILES: ClC1=CC=CC(C)=C1
Note: mixture of 1-chloro-2-methyl [95-49-8], -3-methyl [108-41-8] and 4-methyl [106-43-4], structure shown 3-methyl

Computational Toxicology Research Program

Chemical Name: Phenol, 3-(chloromethyl)-6-(1,1-dimethylethyl)-2,4-dimethyl-
IUPAC Name: 6-tert-butyl-3-(chloromethyl)-2,4-dimethylphenol
CAS RN: 23500-79-0
Description: single chemical compound
STRUCTURE Formula: C13H19ClO
Molecular Weight: 226.7424
SMILES: OC1=C(C)C(CCl)=C(C)C=C1C(C)(C)C
Note:

Chemical Name: Benzenemethanol, 4-(phenylamino)-.alpha.,.alpha.-bis[4-(phenylamino)phenyl]-
IUPAC Name: tris(4-anilinophenyl)methanol
CAS RN: 23681-60-9
Description: single chemical compound
STRUCTURE Formula: C37H31N3O
Molecular Weight: 533.6615
SMILES: OC(C3=CC=C(NC4=CC=CC=C4)C=C3)(C5=CC=C(NC6=CC=CC=C6)C=C5)C1=CC=C(NC2=CC=CC=C2)C=C1
Note:

Chemical Name: 2,5,8,11-Tetraoxatridecan-13-ol
IUPAC Name: 2,5,8,11-tetraoxatridecan-13-ol
CAS RN: 23783-42-8
Description: single chemical compound
STRUCTURE Formula: C9H20O5
Molecular Weight: 208.2521
SMILES: OCCOCCOCCOCCOC
Note:

Chemical Name: 1,2,3-Benzotriazin-4(3H)-one, 3-(chloromethyl)-
IUPAC Name: 3-(chloromethyl)-1,2,3-benzotriazin-4(3H)-one
CAS RN: 24310-41-6
Description: single chemical compound
STRUCTURE Formula: C8H6ClN3O
Molecular Weight: 195.6057
SMILES: O=C1N(CCl)N=NC2=C1C=CC=C2
Note:

Chemical Name: 1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-N-methyl-
IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide
CAS RN: 24448-09-7
Description: single chemical compound
STRUCTURE Formula: C11H8F17NO3S
Molecular Weight: 557.224
SMILES: O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N(C)CCO)=O
Note:

Chemical Name: Carbonochloridic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl chlorocarbonate
CAS RN: 24468-13-1
Description: single chemical compound
STRUCTURE Formula: C9H17ClO2
Molecular Weight: 192.6831
SMILES: O=C(Cl)OCC(CC)CCCC
Note:

Chemical Name: Benzenamine, 2-ethyl-6-methyl-
IUPAC Name: 2-ethyl-6-methylaniline
CAS RN: 24549-06-2
Description: single chemical compound
STRUCTURE Formula: C9H13N
Molecular Weight: 135.2062
SMILES: NC1=C(C)C=CC=C1CC
Note:

Chemical Name: 2-Propenoic acid, 2-carboxyethyl ester
IUPAC Name: 3-(acryloyloxy)propanoic acid
CAS RN: 24615-84-7
Description: single chemical compound
STRUCTURE Formula: C6H8O4
Molecular Weight: 144.1253
SMILES: O=C(OCCC(O)=O)C=C
Note:

Chemical Name: 2,4-Hexadienoic acid, potassium salt, (2E,4E)-
IUPAC Name: potassium (2E,4E)-hexa-2,4-dienoate
CAS RN: 24634-61-5
Description: single chemical compound
STRUCTURE Formula: C6H7KO2
Molecular Weight: 150.2169
SMILES: O=C([O-])/C=C/C=C/C.[K+]
Note: stereochem, parent [110-44-1]

Chemical Name: Formic acid, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
IUPAC Name: formic acid - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 24794-58-9
Description: single chemical compound
STRUCTURE Formula: C7H17NO5
Molecular Weight: 195.2136
SMILES: O=CO.OCCN(CCO)CCO
Note: parent [64-18-6]

Chemical Name: Propanol, [(1-methyl-1,2-ethanediyl)bis(oxy)]bis-
IUPAC Name: 1,1'-[propane-1,2-diylbis(oxy)]dipropan-1-ol
CAS RN: 24800-44-0
Description: single chemical compound
STRUCTURE Formula: C9H20O4
Molecular Weight: 192.2527
SMILES: OC(OCC(OC(O)CC)C)CC
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-methoxy-
IUPAC Name: 1,2-dimethoxyethane
CAS RN: 24991-55-7
Description: macromolecule
STRUCTURE Formula: C4H10O2
Molecular Weight: 90.121
SMILES: C(OC)COC
Note:

Chemical Name: Benzene, ethenylmethyl-
IUPAC Name: 1-methyl-3-vinylbenzene
CAS RN: 25013-15-4
Description: mixture or formulation
STRUCTURE Formula: C9H10
Molecular Weight: 118.1757
SMILES: CC1=CC=CC(C=C)=C1
Note: mixture of 1-methyl-(3- [100-80-1] and 4- [622-97-9]) vinylbenzene, structure shown 1-methyl-3-vinylbenzene

Chemical Name: Carbonic acid, polymer with 4,4'-(1-methylethylidene)bis[phenol]
IUPAC Name: 4-[1-(4-hydroxyphenyl)-1-methylethyl]phenyl hydrogen carbonate
CAS RN: 25037-45-0
Description: macromolecule
STRUCTURE Formula: C16H16O4
Molecular Weight: 272.2958
SMILES: O=C(O)OC1=CC=C(C(C)(C)C2=CC=C(C=C2)O)C=C1
Note:

Chemical Name: Acetic acid, mercapto-, isooctyl ester
IUPAC Name: 6-methylheptyl mercaptoacetate
CAS RN: 25103-09-7
Description: mixture or formulation
STRUCTURE Formula: C10H20O2S
Molecular Weight: 204.3296
SMILES: SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl

Chemical Name: Zinc, bis(O,O-diisodecyl phosphorodithioato-.kappa.S,.kappa.S')-
IUPAC Name: O,O-bis(8-methylnonyl) dithiophosphate
CAS RN: 25103-54-2
Description: single chemical compound
STRUCTURE Formula: C40H84O4P2S4Zn
Molecular Weight: 884.7091
SMILES: S=P([S-])(OCCCCCCCC(C)C)OCCCCCCCC(C)C.S=P([S-])(OCCCCCCCC(C)C)OCCCCCCCC(C)C.[Zn+2]
Note:

Chemical Name: tert-Dodecanethiol
IUPAC Name: 2,3,3,4,4,5-hexamethylhexane-2-thiol
CAS RN: 25103-58-6
Description: single chemical compound
STRUCTURE Formula: C12H26S
Molecular Weight: 202.3998
SMILES: C(C(C(C)C)(C)C)(C(C)(C)S)(C)C
Note:

Computational Toxicology Research Program

Chemical Name: 1,2-Ethanediamine, N-ethyl-N-(3-methylphenyl)-
IUPAC Name: N-ethyl-N-(3-methylphenyl)ethane-1,2-diamine
CAS RN: 19248-13-6
Description: single chemical compound
STRUCTURE Formula: C11H18N2
Molecular Weight: 178.274
SMILES: NCCN(C1=CC(C)=CC=C1)CC
Note:

Chemical Name: Propanenitrile, 2-amino-2-methyl-
IUPAC Name: 2-amino-2-methylpropanenitrile
CAS RN: 19355-69-2
Description: single chemical compound
STRUCTURE Formula: C4H8N2
Molecular Weight: 84.1197
SMILES: N#CC(N)(C)C
Note:

Chemical Name: 1,3-Isobenzofurandione, 5-methyl-
IUPAC Name: 5-methyl-2-benzofuran-1,3-dione
CAS RN: 19438-61-0
Description: single chemical compound
STRUCTURE Formula: C9H6O3
Molecular Weight: 162.1421
SMILES: O=C1C2=C(C=C(C)C=C2)C(O1)=O
Note:

Chemical Name: Glycine, N-phenyl-, monopotassium salt
IUPAC Name: potassium anilinoacetate
CAS RN: 19525-59-8
Description: single chemical compound
STRUCTURE Formula: C8H8KNO2
Molecular Weight: 189.2529
SMILES: O=C(CNC1=CC=CC=C1)[O-].[K+]
Note: parent [103-01-5]

Chemical Name: 2-Butenenitrile, 2-methyl-, (2Z)-
IUPAC Name: (2Z)-2-methylbut-2-enenitrile
CAS RN: 20068-02-4
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CC(C)=C/C
Note: stereochem

Chemical Name: Phosphorous acid, 2-(1,1-dimethylethyl)-4-[1-[3-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-methylethyl]phenyl bis(4-nonylphenyl) ester
IUPAC Name: 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-methylethyl]phenyl bis(4-nonylphenyl) phosphite
CAS RN: 20227-53-6
Description: single chemical compound
STRUCTURE Formula: C53H77O4P
Molecular Weight: 809.1498
SMILES: OC4=C(C(C)(C)C)C=C(C=C4)C(C)(C)C3=CC(C(C)(C)C)=C(C=C3)OP(OC2=CC=C(CCCCCCCCC)C=C2)OC1=CC=C(CCCCCCCCC)C=C1
Note:

Chemical Name: 2-Propanol, 1-(2-methoxy-1-methylethoxy)-
IUPAC Name: 1-(2-methoxy-1-methylethoxy)propan-2-ol
CAS RN: 20324-32-7
Description: single chemical compound
STRUCTURE Formula: C7H16O3
Molecular Weight: 148.2001
SMILES: OC(C)COC(C)COC
Note:

Chemical Name: 2-Propanol, 1-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]-
IUPAC Name: 1-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]propan-2-ol
CAS RN: 20324-33-8
Description: single chemical compound
STRUCTURE Formula: C10H22O4
Molecular Weight: 206.2793
SMILES: CC(O)COC(C)COC(C)COC
Note:

Chemical Name: Hydrazinecarbodithioic acid, compd. with hydrazine (1:1)
IUPAC Name: hydrazinecarbodithioic acid - hydrazine (1:1)
CAS RN: 20469-71-0
Description: single chemical compound
STRUCTURE Formula: CH8N4S2
Molecular Weight: 140.231
SMILES: NN.NNC(S)=S
Note:

Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt
IUPAC Name: sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate
CAS RN: 20592-85-2
Description: mixture or formulation
STRUCTURE Formula: C3H11NNaO9P3
Molecular Weight: 321.0318
SMILES: O=P(O)(CN(CP(O)(O)=O)CP(O)([O-])=O)O.[Na+]
Note: mixture of mono, di, and tri sodium salts, structure shown mono-, parent [NOCAS]

Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, diammonium salt
IUPAC Name: diammonium 2,2'-{ethane-1,2-diylbis[(carboxymethyl)imino]}diacetate
CAS RN: 20824-56-0
Description: single chemical compound
STRUCTURE Formula: C10H22N4O8
Molecular Weight: 326.3037
SMILES: O=C([O-])CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O.[NH4+].[NH4+]
Note: parent [60-00-4]

Chemical Name: D-arabino-2-Hexulosonic acid, methyl ester
IUPAC Name: methyl D-fructosonate
CAS RN: 21063-40-1
Description: single chemical compound
STRUCTURE Formula: C7H12O7
Molecular Weight: 208.166
SMILES: O[C@@H]([C@@H]([C@@H](CO)O)O)C(C(OC)=O)=O
Note: stereochem

Chemical Name: Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, ammonium, (OC-6-21)-
IUPAC Name: ammonium iron(3+) 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 21265-50-9
Description: single chemical compound
STRUCTURE Formula: C10H16FeN3O8
Molecular Weight: 362.0943
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[Fe+3].[NH4+]
Note: parent [60-00-4]

Chemical Name: Urea, sulfate (1:1)
IUPAC Name: urea sulfate
CAS RN: 21351-39-3
Description: single chemical compound
STRUCTURE Formula: CH6N2O5S
Molecular Weight: 158.1337
SMILES: O=C(N)N.O=S(O)(O)=O
Note: parent [57-13-6]

Chemical Name: Carbamic acid, cyano-, methyl ester
IUPAC Name: methyl cyanocarbamate
CAS RN: 21729-98-6
Description: single chemical compound
STRUCTURE Formula: C3H4N2O2
Molecular Weight: 100.0761
SMILES: O=C(NC#N)OC
Note:

Chemical Name: Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-
IUPAC Name: 2-[(2-cyanoethyl)(phenyl)amino]ethyl acetate
CAS RN: 22031-33-0
Description: single chemical compound
STRUCTURE Formula: C13H16N2O2
Molecular Weight: 232.2783
SMILES: N#CCCN(C1=CC=CC=C1)CCOC(C)=O
Note:

Chemical Name: Hexanoic acid, 2-ethyl-, zirconium salt
IUPAC Name: zirconium(2+) bis(2-ethylhexanoate)
CAS RN: 22464-99-9
Description: single chemical compound
STRUCTURE Formula: C16H30O4Zr
Molecular Weight: 377.631
SMILES: O=C([O-])C(CC)CCCC.O=C([O-])C(CC)CCCC.[Zr+2]
Note: parent [149-57-5]

Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetraammonium salt
IUPAC Name: tetraammonium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 22473-78-5
Description: single chemical compound
STRUCTURE Formula: C10H28N6O8
Molecular Weight: 360.3647
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[NH4+].[NH4+].[NH4+].[NH4+]
Note: parent [60-00-4]

Chemical Name: Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester
IUPAC Name: 3-(isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl benzoate
CAS RN: 22527-63-5
Description: single chemical compound
STRUCTURE Formula: C19H28O4
Molecular Weight: 320.4232
SMILES: O=C(OCC(C)(C)C(OC(C1=CC=CC=C1)=O)C(C)C)C(C)C
Note:

Chemical Name: 2-Butanone, 1,1-dichloro-3,3-dimethyl-
IUPAC Name: 1,1-dichloro-3,3-dimethylbutan-2-one
CAS RN: 22591-21-5
Description: single chemical compound
STRUCTURE Formula: C6H10Cl2O
Molecular Weight: 169.049
SMILES: O=C(C(C)(C)C)C(Cl)Cl
Note:

Chemical Name: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime
IUPAC Name: butan-2-one O,O',O''-(methylsilanetriyl)oxime
CAS RN: 22984-54-9
Description: single chemical compound
STRUCTURE Formula: C13H27N3O3Si
Molecular Weight: 301.4573
SMILES: CCC(C)=N/O[Si](O/N=C(C)/CC)(C)O/N=C(CC)/C
Note:

Chemical Name: Acetamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]-4-methoxyphenyl]-
IUPAC Name: [(5-acetamido-2-methoxyphenyl)imino]diethane-2,1-diyl diacetate
CAS RN: 23128-51-0
Description: single chemical compound
STRUCTURE Formula: C17H24N2O6
Molecular Weight: 352.3823
SMILES: O=C(C)NC1=CC(N(CCOC(C)=O)CCOC(C)=O)=C(OC)C=C1
Note:

Chemical Name: 1-Hexanol, aluminum salt
IUPAC Name: aluminum trihexan-1-olate
CAS RN: 23275-26-5
Description: single chemical compound
STRUCTURE Formula: C18H39AlO3
Molecular Weight: 330.482
SMILES: [O-]CCCCCC.[O-]CCCCCC.[O-]CCCCCC.[Al+3]
Note: parent [111-27-3]

Chemical Name: Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt
IUPAC Name: sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate
CAS RN: 23386-52-9
Description: single chemical compound
STRUCTURE Formula: C16H25NaO7S
Molecular Weight: 384.4203
SMILES: O=C(OC1CCCCC1)C(S([O-])(=O)=O)CC(OC2CCCCC2)=O.[Na+]
Note:

Computational Toxicology Research Program

Chemical Name: Butanedinitrile, ethyl-
IUPAC Name: 2-ethylsuccinonitrile
CAS RN: 17611-82-4
Description: single chemical compound
STRUCTURE Formula: C6H8N2
Molecular Weight: 108.1411
SMILES: N#CC(CC)CC#N
Note:

Chemical Name: Silanetriol, ethyl-, triacetate
IUPAC Name: ethylsilanetriyl triacetate
CAS RN: 17689-77-9
Description: single chemical compound
STRUCTURE Formula: C8H14O6Si
Molecular Weight: 234.2787
SMILES: O=C(C)O[Si](OC(C)=O)(CC)OC(C)=O
Note:

Chemical Name: 1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-
IUPAC Name: 2-(cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CAS RN: 17796-82-6
Description: single chemical compound
STRUCTURE Formula: C14H15NO2S
Molecular Weight: 261.3394
SMILES: O=C1C3=C(C=CC=C3)C(N1SC2CCCCC2)=O
Note:

Chemical Name: Cyclohexanesulfenyl chloride
IUPAC Name: cyclohexanesulfenyl chloride
CAS RN: 17797-03-4
Description: single chemical compound
STRUCTURE Formula: C6H11ClS
Molecular Weight: 150.6695
SMILES: ClSC1CCCCC1
Note:

Chemical Name: 2-Pyridinecarbonitrile, 3,4,5,6-tetrachloro-
IUPAC Name: 3,4,5,6-tetrachloropyridine-2-carbonitrile
CAS RN: 17824-83-8
Description: single chemical compound
STRUCTURE Formula: C6Cl4N2
Molecular Weight: 241.8896
SMILES: N#CC1=C(Cl)C(Cl)=C(Cl)C(Cl)=N1
Note:

Chemical Name: 2,4,6,8,3,5,7-Benzotetraoxatriplumbacycloundecin-3,5,7-triylidene, 1,9-dihydro-1,9-dioxo-
IUPAC Name: 2,4,6,8,3,5,7-benzotetraoxatriplumbacycloundecine-1,9-dione
CAS RN: 17976-43-1
Description: single chemical compound
STRUCTURE Formula: C8H10O6Pb3
Molecular Weight: 823.7614
SMILES: O=C1O[PbH2]O[PbH2]O[PbH2]OC(C2=CC=CC=C12)=O
Note:

Chemical Name: Hexanoic acid, 2-ethyl-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester
IUPAC Name: 3,6,9-Trioxaundecamethylene bis(2-ethylhexanoate)
CAS RN: 18268-70-7
Description: single chemical compound
STRUCTURE Formula: C24H46O7
Molecular Weight: 446.6178
SMILES: O=C(OCCOCCOCCOCCOC(C(CC)CCCC)=O)C(CC)CCCC
Note:

Chemical Name: 2-Propen-1-amine, N-ethyl-2-methyl-
IUPAC Name: N-ethyl-2-methylprop-2-en-1-amine
CAS RN: 18328-90-0
Description: single chemical compound
STRUCTURE Formula: C6H13N
Molecular Weight: 99.1741
SMILES: CCNCC(C)=C
Note:

Chemical Name: Glycine, N,N'-1,3-propanediylbis[N-(carboxymethyl)]-, tetrasodium salt
IUPAC Name: tetrasodium 2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetraacetate
CAS RN: 18719-03-4
Description: single chemical compound
STRUCTURE Formula: C11H14N2Na4O8
Molecular Weight: 394.1965
SMILES: O=C(CN(CCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+]
Note:

Chemical Name: Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide
IUPAC Name: 3-(decyloxy)tetrahydrothiophene 1,1-dioxide
CAS RN: 18760-44-6
Description: single chemical compound
STRUCTURE Formula: C14H28O3S
Molecular Weight: 276.4353
SMILES: O=S1(CCC(OCCCCCCCCCC)C1)=O
Note:

Chemical Name: 1-Hexadecanol, aluminum salt
IUPAC Name: aluminum trihexadecan-1-olate
CAS RN: 19141-82-3
Description: single chemical compound
STRUCTURE Formula: C48H99AlO3
Molecular Weight: 751.2794
SMILES: [O-]CCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCC.[Al+3]
Note:

Chemical Name: 1,2-Propanediol, dibenzoate
IUPAC Name: propane-1,2-diyl dibenzoate
CAS RN: 19224-26-1
Description: single chemical compound
STRUCTURE Formula: C17H16O4
Molecular Weight: 284.3065
SMILES: O=C(C1=CC=CC=C1)OCC(OC(C2=CC=CC=C2)=O)C
Note:

Computational Toxicology Research Program

Chemical Name: 2-Propenoic acid, zinc salt
IUPAC Name: zinc diacrylate
CAS RN: 14643-87-9
Description: single chemical compound
STRUCTURE Formula: C6H6O4Zn
Molecular Weight: 207.5184
SMILES: O=C([O-])C=C.O=C([O-])C=C.[Zn+2]
Note:

Chemical Name: 9-Octadecenoic acid (9Z)-, cobalt salt
IUPAC Name: cobalt(2+) di[(9Z)-octadec-9-enoate]
CAS RN: 14666-94-5
Description: single chemical compound
STRUCTURE Formula: C36H66CoO4
Molecular Weight: 621.84
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)[O-].O=C(CCCCCCC/C=CCCCCCCCC)[O-].[Co+2]
Note:

Chemical Name: 1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-
IUPAC Name: 2-(acryloylamino)-2-methylpropane-1-sulfonic acid
CAS RN: 15214-89-8
Description: single chemical compound
STRUCTURE Formula: C7H13NO4S
Molecular Weight: 207.2474
SMILES: O=S(CC(NC(C=C)=O)(C)C)(O)=O
Note:

Chemical Name: 1,4-Benzenediamine, N-(1-methylheptyl)-N'-phenyl-
IUPAC Name: N-(1-methylheptyl)-N'-phenylbenzene-1,4-diamine
CAS RN: 15233-47-3
Description: single chemical compound
STRUCTURE Formula: C20H28N2
Molecular Weight: 296.4497
SMILES: CCCCCCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
Note:

Chemical Name: 1,5-Pentanediamine, 2-methyl-
IUPAC Name: 2-methylpentane-1,5-diamine
CAS RN: 15520-10-2
Description: single chemical compound
STRUCTURE Formula: C6H16N2
Molecular Weight: 116.2046
SMILES: NCC(C)CCCN
Note:

Chemical Name: 2-Propenoic acid, 2-ethyl-2-[[(1-oxo-2-propenyl)oxy]methyl]-1,3-propanediyl ester
IUPAC Name: 1,1,1-Trimethylolpropane triacrylate
CAS RN: 15625-89-5
Description: single chemical compound
STRUCTURE Formula: C15H20O6
Molecular Weight: 296.3157
SMILES: O=C(OCC(CC)(COC(C=C)=O)COC(C=C)=O)C=C
Note:

Chemical Name: Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, sodium, (OC-6-21)-
IUPAC Name: iron(3+) sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 15708-41-5
Description: single chemical compound
STRUCTURE Formula: C10H12FeN2NaO8
Molecular Weight: 367.0456
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[Fe+3].[Na+]
Note:

Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-
IUPAC Name: [(bis{2-[bis(phosphonomethyl)amino]ethyl}amino)methyl]phosphonic acid
CAS RN: 15827-60-8
Description: single chemical compound
STRUCTURE Formula: C9H28N3O15P5
Molecular Weight: 573.1985
SMILES: O=P(O)(CN(CP(O)(O)=O)CCN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O)O
Note:

Chemical Name: Antimony, tris(dipentylcarbamodithioato-.kappa.S,.kappa.S')-, (OC-6-11)-
IUPAC Name: 3-{[(dipentylamino)carbonothioyl]thio}-N,N,6-tripentyl-1,5-dithioxo-2,4-dithia-6-aza-3-stibaundecan-1-amine
CAS RN: 15890-25-2
Description: single chemical compound
STRUCTURE Formula: C33H66N3S6Sb
Molecular Weight: 819.0472
SMILES: S=C(N(CCCCC)CCCCC)S[Sb](SC(N(CCCCC)CCCCC)=S)SC(N(CCCCC)CCCCC)=S
Note:

Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt
IUPAC Name: disodium 2,2'-(E)-ethene-1,2-diylbis{5-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate}
CAS RN: 16090-02-1
Description: single chemical compound
STRUCTURE Formula: C40H38N12Na2O8S2
Molecular Weight: 924.9149
SMILES: O=S(C1=CC(NC3=NC(NC5=CC=CC=C5)=NC(N4CCOCC4)=N3)=CC=C1/C=C/C2=CC=C(NC6=NC(NC8=CC=CC=C8)=NC(N7CCOCC7)=N6)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+]
Note: stereochem, parent [24231-46-7]

Chemical Name: Peroxydicarbonic acid, bis(2-ethylhexyl) ester
IUPAC Name: 3,3'-[dioxybis(carbonyloxymethylene)]diheptane
CAS RN: 16111-62-9
Description: single chemical compound
STRUCTURE Formula: C18H34O6
Molecular Weight: 346.459
SMILES: O=C(OOC(OCC(CC)CCCC)=O)OCC(CC)CCCC
Note:

Chemical Name: Bicyclo[2.2.1]hept-2-ene, 5-ethylidene-
IUPAC Name: (5E)-5-ethylidenebicyclo[2.2.1]hept-2-ene
CAS RN: 16219-75-3
Description: mixture or formulation
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: C(C(C=CC12)C1)(=CC)C2
Note: mixture of Z [28304-66-7],E [28304-67-8] isomers structure shown E, stereochem

Chemical Name: Charcoal
IUPAC Name: carbon
CAS RN: 16291-96-6
Description: single chemical compound
STRUCTURE Formula: C
Molecular Weight: 12.0107
SMILES: [C]
Note:

Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-, tetrasodium salt
IUPAC Name: tetrasodium 2,2'-(E)-ethene-1,2-diylbis[5-({4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]
CAS RN: 16470-24-9
Description: single chemical compound
STRUCTURE Formula: C40H40N12Na4O16S4
Molecular Weight: 1165.0355
SMILES: O=S(C1=CC(NC3=NC(NC4=CC=C(S(=O)([O-])=O)C=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=C(S(=O)([O-])=O)C=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+].[Na+].[Na+]
Note:

Chemical Name: Ferrate(1-), [N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-(hydroxy-.kappa.O)ethyl]glycinato(3-)-.kappa.N,.kappa.O]-, sodium
IUPAC Name: iron(2+) sodium [{2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino]acetate
CAS RN: 16485-47-5
Description: single chemical compound
STRUCTURE Formula: C10H15FeN2NaO7
Molecular Weight: 354.0701
SMILES: O=C([O-])CN(CC([O-])=O)CCN(CC([O-])=O)CCO.[Fe+2].[Na+]
Note: parent [150-39-0]

Chemical Name: 3-Butenenitrile, 2-methyl-
IUPAC Name: 2-methylbut-3-enenitrile
CAS RN: 16529-56-9
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CC(C)C=C
Note:

Chemical Name: Octanoic acid, compd. with 2,2'-iminobis[ethanol] (1:1)
IUPAC Name: octanoic acid - 2,2'-iminodiethanol (1:1)
CAS RN: 16530-72-6
Description: single chemical compound
STRUCTURE Formula: C12H27NO4
Molecular Weight: 249.3471
SMILES: O=C(CCCCCCC)O.OCCNCCO
Note:

Chemical Name: 1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester
IUPAC Name: benzyl 3-(isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl phthalate
CAS RN: 16883-83-3
Description: single chemical compound
STRUCTURE Formula: C27H34O6
Molecular Weight: 454.5553
SMILES: O=C(OCC2=CC=CC=C2)C1=CC=CC=C1C(OC(C(C)C)C(C)(C)COC(C(C)C)=O)=O
Note:

Chemical Name: Hexanedioic acid, ditridecyl ester
IUPAC Name: ditridecyl adipate
CAS RN: 16958-92-2
Description: single chemical compound
STRUCTURE Formula: C32H62O4
Molecular Weight: 510.8323
SMILES: O=C(OCCCCCCCCCCCCC)CCCCC(OCCCCCCCCCCCCC)=O
Note:

Chemical Name: 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt
IUPAC Name: tetrasodium 4-amino-5-hydroxy-3,6-bis[(E)-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene-2,7-disulfonate
CAS RN: 17095-24-8
Description: single chemical compound
STRUCTURE Formula: C26H21N5Na4O19S6
Molecular Weight: 991.8161
SMILES: O=S(C2=CC1=C(C(N)=C2/N=N/C3=CC=C(S(=O)(CCOS(=O)([O-])=O)=O)C=C3)C(O)=C(/N=N/C4=CC=C(S(=O)(CCOS(=O)([O-])=O)=O)C=C4)C(S(=O)([O-])=O)=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+]
Note:

Chemical Name: Urea, sulfate (2:1)
IUPAC Name: urea sulfate (2:1)
CAS RN: 17103-31-0
Description: single chemical compound
STRUCTURE Formula: C2H10N4O6S
Molecular Weight: 218.189
SMILES: O=C(N)N.O=S(O)(O)=O.O=C(N)N
Note: parent [57-13-6]

Chemical Name: Phosphoramidothioic acid, O,O-dimethyl ester
IUPAC Name: O,O-dimethyl amidothiophosphate
CAS RN: 17321-47-0
Description: single chemical compound
STRUCTURE Formula: C2H8NO2PS
Molecular Weight: 141.1292
SMILES: NP(OC)(OC)=S
Note:

Chemical Name: 1H-Isoindole-1,3(2H)-dione, 2-(chloromethyl)-
IUPAC Name: 2-(chloromethyl)-1H-isoindole-1,3(2H)-dione
CAS RN: 17564-64-6
Description: single chemical compound
STRUCTURE Formula: C9H6ClNO2
Molecular Weight: 195.6024
SMILES: O=C1C2=C(C=CC=C2)C(N1CCl)=O
Note:

Computational Toxicology Research Program

Chemical Name: 2-Butanone, 1-chloro-3,3-dimethyl-
IUPAC Name: 1-chloro-3,3-dimethylbutan-2-one
CAS RN: 13547-70-1
Description: single chemical compound
STRUCTURE Formula: C6H11ClO
Molecular Weight: 134.6039
SMILES: O=C(C(C)(C)C)CCl
Note:

Chemical Name: 1,4:7,10-Dimethanodibenzo[a,e]cyclooctene, 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-
IUPAC Name: 1,2,3,4,7,8,9,10,13,13,14,14-dodecachloro-1,4,4a,5,6,6a,7,10,10a,11,12,12a-dodecahydro-1,4:7,10-dimethanodibenzo[a,e][8]annulene
CAS RN: 13560-89-9
Description: single chemical compound
STRUCTURE Formula: C18H12Cl12
Molecular Weight: 653.7239
SMILES: ClC5(C(Cl)=C(Cl)C(Cl)4C(Cl)5Cl)C1C4CCC(C3(Cl)C(Cl)=C(Cl)C(Cl)2C(Cl)3Cl)C2CC1
Note:

Chemical Name: 4-Thiazolecarboximidamide, N-phenyl-, hydrochloride
IUPAC Name: N-phenyl-1,3-thiazole-4-carboximidamide hydrochloride
CAS RN: 13631-64-6
Description: single chemical compound
STRUCTURE Formula: C10H10ClN3S
Molecular Weight: 239.7245
SMILES: N=C(NC2=CC=CC=C2)C1=CSC=N1.Cl
Note:

Chemical Name: 2-Propanol, 1-chloro-, phosphate (3:1)
IUPAC Name: tris(2-chloro-1-methylethyl) phosphate
CAS RN: 13674-84-5
Description: single chemical compound
STRUCTURE Formula: C9H18Cl3O4P
Molecular Weight: 327.5696
SMILES: O=P(OC(CCl)C)(OC(CCl)C)OC(CCl)C
Note:

Chemical Name: 2-Propanol, 1,3-dichloro-, phosphate (3:1)
IUPAC Name: tris[2-chloro-1-(chloromethyl)ethyl] phosphate
CAS RN: 13674-87-8
Description: single chemical compound
STRUCTURE Formula: C9H15Cl6O4P
Molecular Weight: 430.9048
SMILES: O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
Note:

Chemical Name: Ethanimidothioic acid, N-hydroxy-, methyl ester
IUPAC Name: methyl (1E)-N-hydroxyethanimidothioate
CAS RN: 13749-94-5
Description: single chemical compound
STRUCTURE Formula: C3H7NOS
Molecular Weight: 105.1588
SMILES: O/N=C(SC)C
Note:

Chemical Name: Morpholine, 4-[(4-morpholinylthio)thioxomethyl]-
IUPAC Name: 4-[(morpholin-4-ylcarbonothioyl)thio]morpholine
CAS RN: 13752-51-7
Description: single chemical compound
STRUCTURE Formula: C9H16N2O2S2
Molecular Weight: 248.3655
SMILES: S=C(N1CCOCC1)SN1CCOCC1
Note:

Chemical Name: Benzenemethanol, 3-phenoxy-
IUPAC Name: (3-phenoxyphenyl)methanol
CAS RN: 13826-35-2
Description: single chemical compound
STRUCTURE Formula: C13H12O2
Molecular Weight: 200.2332
SMILES: OCC1=CC=CC(OC2=CC=CC=C2)=C1
Note:

Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(2-hydroxyethyl)methylamino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, disodium salt
IUPAC Name: disodium 2,2'-(E)-ethene-1,2-diylbis[5-({4-anilino-6-[(2-hydroxyethyl)(methyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]
CAS RN: 13863-31-5
Description: single chemical compound
STRUCTURE Formula: C38H38N12Na2O8S2
Molecular Weight: 900.8935
SMILES: O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(C)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(C)CCO)=N5)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[Na+]
Note: stereochem

Chemical Name: Carbonochloridothioic acid, S-propyl ester
IUPAC Name: S-propyl chloridothiocarbonate
CAS RN: 13889-92-4
Description: single chemical compound
STRUCTURE Formula: C4H7ClOS
Molecular Weight: 138.6158
SMILES: O=C(SCCC)Cl
Note:

Chemical Name: Butanenitrile, 2-amino-2,3-dimethyl-
IUPAC Name: 2-amino-2,3-dimethylbutanenitrile
CAS RN: 13893-53-3
Description: single chemical compound
STRUCTURE Formula: C6H12N2
Molecular Weight: 112.1729
SMILES: N#CC(N)(C)C(C)C
Note:

Chemical Name: Nickel, bis(dibutylcarbamodithioato-.kappa.S,.kappa.S')-, (SP-4-1)-
IUPAC Name: nickel(2+) bis(dibutyldithiocarbamate)
CAS RN: 13927-77-0
Description: single chemical compound
STRUCTURE Formula: C18H36N2NiS4
Molecular Weight: 467.4452
SMILES: S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC
Note:

Chemical Name: 2-Butanamine
IUPAC Name: butan-2-amine
CAS RN: 13952-84-6
Description: single chemical compound
STRUCTURE Formula: C4H11N
Molecular Weight: 73.1368
SMILES: CCC(N)C
Note: mixture 2R [513-49-5],2S [13240-12-9], structure shown without stereochem, retired CASRN [33966-50-6]

Chemical Name: Ethanol, 2-ethoxy-, magnesium salt
IUPAC Name: magnesium bis(2-ethoxyethanolate)
CAS RN: 14064-03-0
Description: single chemical compound
STRUCTURE Formula: C8H18MgO4
Molecular Weight: 202.5311
SMILES: [O-]CCOCC.[O-]CCOCC.[Mg+2]
Note: parent [110-80-5]

Chemical Name: 2-Pyridinecarbonitrile, 4-amino-3,5,6-trichloro-
IUPAC Name: 4-amino-3,5,6-trichloropyridine-2-carbonitrile
CAS RN: 14143-60-3
Description: single chemical compound
STRUCTURE Formula: C6H2Cl3N3
Molecular Weight: 222.4592
SMILES: N#CC1=C(Cl)C(N)=C(Cl)C(Cl)=N1
Note:

Chemical Name: Decanamide, N,N-dimethyl-
IUPAC Name: N,N-dimethyldecanamide
CAS RN: 14433-76-2
Description: single chemical compound
STRUCTURE Formula: C12H25NO
Molecular Weight: 199.333
SMILES: O=C(N(C)C)CCCCCCCCC
Note:

Chemical Name: Nonanoic acid, 2,2-bis[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester
IUPAC Name: 3-(nonanoyloxy)-2,2-bis[(nonanoyloxy)methyl]propyl nonanoate (non-preferred name)
CAS RN: 14450-05-6
Description: single chemical compound
STRUCTURE Formula: C41H76O8
Molecular Weight: 697.0373
SMILES: O=C(OCC(COC(CCCCCCCC)=O)(COC(CCCCCCCC)=O)COC(CCCCCCCC)=O)CCCCCCCC
Note:

Chemical Name: 1-Octanol, aluminum salt
IUPAC Name: aluminum trioctan-1-olate
CAS RN: 14624-13-6
Description: single chemical compound
STRUCTURE Formula: C24H51AlO3
Molecular Weight: 414.6415
SMILES: [O-]CCCCCCCC.[O-]CCCCCCCC.[O-]CCCCCCCC.[Al+3]
Note:

Chemical Name: 1-Dodecanol, aluminum salt
IUPAC Name: aluminum tridodecan-1-olate
CAS RN: 14624-15-8
Description: single chemical compound
STRUCTURE Formula: C36H75AlO3
Molecular Weight: 582.9604
SMILES: [O-]CCCCCCCCCCCC.[O-]CCCCCCCCCCCC.[O-]CCCCCCCCCCCC.[Al+3]
Note:

Computational Toxicology Research Program

Chemical Name: Silicic acid, chromium lead salt
IUPAC Name: lead(4+) dioxido(dioxo)chromium oxosilanediolate
CAS RN: 11113-70-5
Description: single chemical compound
STRUCTURE Formula: CrO7PbSi
Molecular Weight: 399.2774
SMILES: O=[Cr]([O-])([O-])=O.O=[Si]([O-])[O-].[Pb+4]
Note:

Chemical Name: Silicic acid, lead salt
IUPAC Name: lead(4+) bis(oxosilanediolate)
CAS RN: 11120-22-2
Description: single chemical compound
STRUCTURE Formula: O6PbSi2
Molecular Weight: 359.3674
SMILES: O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Pb+4]
Note:

Chemical Name: Decanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol octanoate
IUPAC Name: 2,2-bis[(octanoyloxy)methyl]butyl decanoate
CAS RN: 11138-60-6
Description: mixture or formulation
STRUCTURE Formula: C32H60O6
Molecular Weight: 540.8152
SMILES: O=C(CCCCCCC)OCC(CC)(COC(CCCCCCCCC)=O)COC(CCCCCCC)=O
Note: mixture of monodecanoate:dioctanote and didecanoate:monooctanate esters, structure shown dioctanoate

Chemical Name: Naphthenic acids, zinc salts
IUPAC Name: zinc(2+) bis[3-(3-ethylcyclopentyl)propanoate]
CAS RN: 12001-85-3
Description: mixture or formulation
STRUCTURE Formula: C20H34O4Zn
Molecular Weight: 403.8906
SMILES: O=C([O-])CCC1CC(CC)CC1.O=C([O-])CCC2CC(CC)CC2.[Zn+2]
Note: mixture of carboxylic acid derivatives recovered from petroleum refining, most common class is derived from cyclopentane with various alkyl side chains, structure shown zinc(2+) bis[3-(3-ethylcyclopentyl)propanoate]

Chemical Name: Benzenesulfonic acid, methyl-, sodium salt
IUPAC Name: sodium 4-methylbenzenesulfonate
CAS RN: 12068-03-0
Description: mixture or formulation
STRUCTURE Formula: C7H7NaO3S
Molecular Weight: 194.1835
SMILES: O=S(C1=CC=C(C)C=C1)([O-])=O.[Na+]
Note: mixture of isomers, structure shown 4- [657-84-1]

Chemical Name: Aluminum, di-.mu.-chlorochlorotriethyldi-
IUPAC Name: di-m-chlorido(chloro)triethyldialuminum
CAS RN: 12075-68-2
Description: single chemical compound
STRUCTURE Formula: C6H15Al2Cl3
Molecular Weight: 247.5054
SMILES: Cl[Al-]1(CC)[Cl+][Al-](CC)([Cl+]1)CC
Note:

Chemical Name: Manganese, tricarbonyl[(1,2,3,4,5-.eta.)-1-methyl-2,4-cyclopentadien-1-yl]-
IUPAC Name: tricarbonyl((1,2,3,4,5-eta)-1-methyl-2,4-cyclopentadien-1-yl)- manganese
CAS RN: 12108-13-3
Description: single chemical compound
STRUCTURE Formula: C9H7MnO3
Molecular Weight: 218.0881
SMILES: [O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].CC1=C[CH-]C=C1.[Mn+]
Note:

Chemical Name: Borate(1-), hydroxytriphenyl-, sodium, (T-4)-
IUPAC Name: sodium hydroxy(triphenyl)borate(1-)
CAS RN: 12113-07-4
Description: single chemical compound
STRUCTURE Formula: C18H16BNaO
Molecular Weight: 282.1198
SMILES: O[B-](C2=CC=CC=C2)(C3=CC=CC=C3)C1=CC=CC=C1.[Na+]
Note:

Chemical Name: Phosphoric acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl dihydrogen phosphate
CAS RN: 12645-31-7
Description: mixture or formulation
STRUCTURE Formula: C8H19O4P
Molecular Weight: 210.2078
SMILES: O=P(O)(O)OCC(CC)CCCC
Note: mixture of mono-and di-esters , structure shown mono-

Chemical Name: Benzonitrile, 4-(acetyloxy)-
IUPAC Name: 4-cyanophenyl acetate
CAS RN: 13031-41-9
Description: single chemical compound
STRUCTURE Formula: C9H7NO2
Molecular Weight: 161.1574
SMILES: N#CC1=CC=C(OC(C)=O)C=C1
Note:

Chemical Name: 2-Propenoic acid, 1,6-hexanediyl ester
IUPAC Name: hexane-1,6-diyl bisacrylate
CAS RN: 13048-33-4
Description: single chemical compound
STRUCTURE Formula: C12H18O4
Molecular Weight: 226.2689
SMILES: O=C(OCCCCCCOC(=O)C=C)C=C
Note:

Chemical Name: Dodecanedioic acid, compd. with 1,6-hexanediamine (1:1)
IUPAC Name: dodecanedioic acid - hexane-1,6-diamine (1:1)
CAS RN: 13188-60-8
Description: single chemical compound
STRUCTURE Formula: C18H38N2O4
Molecular Weight: 346.5053
SMILES: NCCCCCCN.O=C(O)CCCCCCCCCCC(O)=O
Note: parent [693-23-2]

Chemical Name: 1-Butanamine, N-ethyl-
IUPAC Name: N-ethylbutan-1-amine
CAS RN: 13360-63-9
Description: single chemical compound
STRUCTURE Formula: C6H15N
Molecular Weight: 101.19
SMILES: N(CCCC)CC
Note:

Chemical Name: 1-Phenanthrenemethanol, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bS,10aR)-
IUPAC Name: (8x,13x)-abietan-18-ol
CAS RN: 13393-93-6
Description: single chemical compound
STRUCTURE Formula: C20H36O
Molecular Weight: 292.4992
SMILES: [H][C@@]12[C@](CCC[C@](C)3CO)(C)[C@@]3([H])CCC1CC(C(C)C)CC2
Note: stereochem

Chemical Name: Iron carbonyl (Fe(CO)5), (TB-5-11)-
IUPAC Name: iron pentacarbonyl
CAS RN: 13463-40-6
Description: single chemical compound
STRUCTURE Formula: C5FeO5
Molecular Weight: 195.8955
SMILES: [O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[O+]#[CH2-].[Fe]
Note:

Chemical Name: Butanenitrile, 2,2'-azobis[2-methyl-
IUPAC Name: 2,2'-(E)-diazene-1,2-diylbis(2-methylbutanenitrile)
CAS RN: 13472-08-7
Description: single chemical compound
STRUCTURE Formula: C10H16N4
Molecular Weight: 192.2608
SMILES: N#CC(/N=N/C(CC)(C)C#N)(C)CC
Note:

Chemical Name: Disilane, 1,1,2-trichloro-1,2,2-trimethyl-
IUPAC Name: 1,1,2-trichloro-1,2,2-trimethyldisilane
CAS RN: 13528-88-6
Description: single chemical compound
STRUCTURE Formula: C3H9Cl3Si2
Molecular Weight: 207.6336
SMILES: Cl[Si](Cl)(C)[Si](C)(C)Cl
Note:

Computational Toxicology Research Program

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-tridecyl-.omega.-hydroxy-, phosphate
IUPAC Name: 2-(tridecyloxy)ethyl dihydrogen phosphate
CAS RN: 9046-01-9
Description: macromolecule
STRUCTURE Formula: C15H33O5P
Molecular Weight: 324.3933
SMILES: O=P(O)(O)OCCOCCCCCCCCCCCCC
Note:

Chemical Name: Maltodextrin
IUPAC Name: D-glucose
CAS RN: 9050-36-6
Description: macromolecule
STRUCTURE Formula: C6H12O6
Molecular Weight: 180.1559
SMILES: O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
Note: stereochem

Chemical Name: Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
IUPAC Name: 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]aniline
CAS RN: 10081-67-1
Description: single chemical compound
STRUCTURE Formula: C30H31N
Molecular Weight: 405.5738
SMILES: CC(C3=CC=CC=C3)(C)C1=CC=C(NC2=CC=C(C(C4=CC=CC=C4)(C)C)C=C2)C=C1
Note:

Chemical Name: Dodecanoic acid, potassium salt
IUPAC Name: potassium laurate
CAS RN: 10124-65-9
Description: single chemical compound
STRUCTURE Formula: C12H23KO2
Molecular Weight: 238.4081
SMILES: O=C([O-])CCCCCCCCCCC.[K+]
Note: parent [143-07-7]

Chemical Name: Glycine, N-phenyl-, monosodium salt
IUPAC Name: sodium anilinoacetate
CAS RN: 10265-69-7
Description: single chemical compound
STRUCTURE Formula: C8H8NNaO2
Molecular Weight: 173.1444
SMILES: O=C(CNC1=CC=CC=C1)[O-].[Na+]
Note: parent [103-01-5]

Chemical Name: 9-Octadecenoic acid (9Z)-, copper salt
IUPAC Name: copper(1+) (9Z)-octadec-9-enoate
CAS RN: 10402-16-1
Description: single chemical compound
STRUCTURE Formula: C18H33CuO2
Molecular Weight: 344.9994
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)[O-].[Cu+]
Note: parent [112-80-1]

Chemical Name: Aluminum, trihexacosyl-
IUPAC Name: trihexacosylaluminum
CAS RN: 10449-71-5
Description: single chemical compound
STRUCTURE Formula: C78H159Al
Molecular Weight: 1124.0786
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCC
Note:

Chemical Name: Acetaldehyde, (methylthio)-, oxime
IUPAC Name: (1E)-(methylthio)acetaldehyde oxime
CAS RN: 10533-67-2
Description: single chemical compound
STRUCTURE Formula: C3H7NOS
Molecular Weight: 105.1588
SMILES: O/N=C/CSC
Note:

Chemical Name: 1,2-Ethanediamine, N-(1,3-dimethylbutylidene)-N'-[2-[(1,3-dimethylbutylidene)amino]ethyl]-
IUPAC Name: N-[(1E)-1,3-dimethylbutylidene]-N'-(2-{[(1E)-1,3-dimethylbutylidene]amino}ethyl)ethane-1,2-diamine
CAS RN: 10595-60-5
Description: single chemical compound
STRUCTURE Formula: C16H33N3
Molecular Weight: 267.4533
SMILES: C/C(CC(C)C)=NCCNCC/N=C(C)/CC(C)C
Note:

Chemical Name: Propanoic acid, 3,3'-thiobis-, ditridecyl ester
IUPAC Name: ditridecyl 3,3'-thiodipropanoate
CAS RN: 10595-72-9
Description: single chemical compound
STRUCTURE Formula: C32H62O4S
Molecular Weight: 542.8973
SMILES: O=C(OCCCCCCCCCCCCC)CCSCCC(OCCCCCCCCCCCCC)=O
Note:

Chemical Name: 1,3-Isobenzofurandione, tetrahydromethyl-
IUPAC Name: 3a-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
CAS RN: 11070-44-3
Description: mixture or formulation
STRUCTURE Formula: C9H10O3
Molecular Weight: 166.1739
SMILES: O=C(O2)C1=CCCCC(C)1C2=O
Note: positions of both double bond and methyl group are variable, structure shown 3a-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione [26590-20-5]

Chemical Name: Aluminate (Al(OH)63-), (OC-6-11)-, magnesium carbonate hydroxide (2:6:1:4)
IUPAC Name: [carbonato(2-)]hexadecahydroxybis(aluminium)hexamagnesium
CAS RN: 11097-59-9
Description: single chemical compound
STRUCTURE Formula: CH16Al2Mg6O19
Molecular Weight: 531.9194
SMILES: O=C([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Mg+2].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
Note:

Chemical Name: Silicic acid, ethyl ester
IUPAC Name: ethoxy(oxo)silanol
CAS RN: 11099-06-2
Description: single chemical compound
STRUCTURE Formula: C2H6O3Si
Molecular Weight: 106.1527
SMILES: O=[Si](O)OCC
Note:

Computational Toxicology Research Program

Chemical Name: Asphalt
IUPAC Name:
CAS RN: 8052-42-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: very complex mixture of high molecular weight organic compounds containing a relatively high proportion of hydrocarbons having carbon numbers predominantly greater than C25 with high carbon-to-hydrogen ratios

Chemical Name: Fatty acids, tallow, sodium salts
IUPAC Name:
CAS RN: 8052-48-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: sodium salts of tallow [61789-97-7], an animal fat, contains primarily of the glycerides of C16-18 fatty acids

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-butyl-.omega.-hydroxy-
IUPAC Name: 2-butoxyethanol
CAS RN: 9004-77-7
Description: macromolecule
STRUCTURE Formula: C6H14O2
Molecular Weight: 118.1742
SMILES: CCCCOCCO
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-hydroxy-
IUPAC Name: 2-hydroxyethyl (9Z)-octadec-9-enoate
CAS RN: 9004-96-0
Description: macromolecule
STRUCTURE Formula: C20H38O3
Molecular Weight: 326.5139
SMILES: O=C(CCCCCCCC=C/CCCCCCCC)OCCO
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(9Z)-9-octadecenyl-.omega.-hydroxy-
IUPAC Name: 2-[(9Z)-octadec-9-en-1-yloxy]ethanol
CAS RN: 9004-98-2
Description: macromolecule
STRUCTURE Formula: C20H40O2
Molecular Weight: 312.5304
SMILES: OCCOCCCCCCCCC=C/CCCCCCCC
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxooctadecyl)-.omega.-hydroxy-
IUPAC Name: 2-hydroxyethyl stearate
CAS RN: 9004-99-3
Description: macromolecule
STRUCTURE Formula: C20H40O3
Molecular Weight: 328.5298
SMILES: O=C(OCCO)CCCCCCCCCCCCCCCCC
Note:

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-[[(9Z)-1-oxo-9-octadecenyl]oxy]-
IUPAC Name: ethane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate
CAS RN: 9005-07-6
Description: macromolecule
STRUCTURE Formula: C38H70O4
Molecular Weight: 590.96
SMILES: O=C(CCCCCCCC=C/CCCCCCCC)OCCOC(CCCCCCCC=C/CCCCCCCC)=O
Note:

Chemical Name: Turpentine
IUPAC Name:
CAS RN: 9005-90-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: oleoresin from Pinus species particularly Pinus palustris, Pinaceae

Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(nonylphenyl)-.omega.-hydroxy-
IUPAC Name: 2-(2-nonylphenoxy)ethanol
CAS RN: 9016-45-9
Description: macromolecule
STRUCTURE Formula: C17H28O2
Molecular Weight: 264.403
SMILES: OCCOC1=C(CCCCCCCCC)C=CC=C1
Note:

Computational Toxicology Research Program

Chemical Name: Petrolatum
IUPAC Name:
CAS RN: 8009-03-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: a colloidal mixture of semisolid hydrocarbons

Chemical Name: Soybean oil, epoxidized
IUPAC Name:
CAS RN: 8013-07-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by epoxidation of soybean oil

Chemical Name: Fusel oil
IUPAC Name:
CAS RN: 8013-75-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: combination of amyl alcohols, primarily isoamyl alcohol and 2-methyl-1-butanol

Chemical Name: Linseed oil, epoxidized
IUPAC Name:
CAS RN: 8016-11-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by epoxidation of linseed oil

Chemical Name: Lard, oil
IUPAC Name:
CAS RN: 8016-28-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: consists predominantly of olein and a small amount of solid fatty acid glycerides

Chemical Name: Soybean oil, hydrogenated
IUPAC Name:
CAS RN: 8016-70-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by hydrogenation of soybean oil

Chemical Name: Tall-oil pitch
IUPAC Name:
CAS RN: 8016-81-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: residue from the distillation of tall oil, contains primarily high-boiling esters of fatty acids and rosin

Chemical Name: Charcoal, bone
IUPAC Name:
CAS RN: 8021-99-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: fine black powder obtained by burning animal bones in a closed container, consists primarily of calcium phosphate and carbon

Chemical Name: Palm kernel oil
IUPAC Name:
CAS RN: 8023-79-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: extract of Elaeis guineenis, Palmae,consists primarily of the glycerides of the fatty acids linoleic acid and oleic acid

Chemical Name: Syrups, hydrolyzed starch
IUPAC Name:
CAS RN: 8029-43-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex combination obtained by the hydrolysis of cornstarch consists primarily of D-glucose, maltose and maltodextrins

Chemical Name: Tallow, hydrogenated
IUPAC Name:
CAS RN: 8030-12-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by the hydrogenation of tallow [61789-97-7], an animal fat, contains primarily the glycerides of C16-18 fatty acids

Chemical Name: Naphtha
IUPAC Name:
CAS RN: 8030-30-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: petroleum products produced by the distillation of natural gas, consists of hydrocarbons having carbon numbers predominantly in the range of C5 through C6

Chemical Name: Quaternary ammonium compounds, trimethyltallow alkyl, chlorides
IUPAC Name:
CAS RN: 8030-78-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: ammonium, mixture of alkyl carboxyl ammonium chloride salts

Chemical Name: Ligroine
IUPAC Name:
CAS RN: 8032-32-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex mixture of hydrocarbons obtained by the fractional distillation of petroleum

Chemical Name: White mineral oil, petroleum
IUPAC Name:
CAS RN: 8042-47-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: highly refined petroleum mineral oil consisting of a complex combination of hydrocarbons having carbon numbers predominantly in the range of C15 through C50

Chemical Name: Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
IUPAC Name: 3-hydroxy-2,2-bis(hydroxymethyl)propyl stearate
CAS RN: 8045-34-9
Description: single chemical compound
STRUCTURE Formula: C23H46O5
Molecular Weight: 402.6083
SMILES: OCC(CO)(CO)COC(CCCCCCCCCCCCCCCCC)=O
Note:

Chemical Name: Rosin
IUPAC Name:
CAS RN: 8050-09-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: Solidified resin from which the volatile terpene components have been removed

Chemical Name: Resin acids and Rosin acids, hydrogenated, Me esters
IUPAC Name:
CAS RN: 8050-15-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by the hydrogenation and methylation of resin acids, examples of resin acids are abietic acid (sylvic acid), C20H30O2, plicatic acid, and pimaric acid, C20H35O2

Chemical Name: Resin acids and Rosin acids, esters with pentaerythritol
IUPAC Name:
CAS RN: 8050-26-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by esterification with pentaerthritol of resin acids, examples of resin acids are abietic acid (sylvic acid), C20H30O2, plicatic acid, and pimaric acid, C20H35O2

Chemical Name: Rosin, maleated
IUPAC Name:
CAS RN: 8050-28-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by reaction of rosin with maleic acid

Chemical Name: Resin acids and Rosin acids, esters with glycerol
IUPAC Name:
CAS RN: 8050-31-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by esterification with glycerol of resin acids, examples of resin acids are abietic acid (sylvic acid),C20H30O2, plicatic acid, and pimaric acid, C20H35O2

Chemical Name: Coconut oil, reaction products with diethanolamine
IUPAC Name:
CAS RN: 8051-30-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by reaction of coconut oil with diethanol amine

Chemical Name: Tall-oil rosin
IUPAC Name:
CAS RN: 8052-10-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex combination derived from tall oil, composed primarily of tricyclic monocarboxylic acids, mainly abietic and dehydroabietic acids.

Chemical Name: Stoddard solvent
IUPAC Name:
CAS RN: 8052-41-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: refined petroleum distillate boiling point range 149-204 C