Monday, March 5, 2012

Computational Toxicology Research Program




Chemical Name: Diethylene triamine penta(methylene phosphonic acid), 2Na Salt
IUPAC Name: disodium hydrogen {10,10-dihydroxy-8-[(hydroxyphosphinato)methyl]-10-oxido-2,5-bis(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 94987-75-4
Description: single chemical compound
STRUCTURE Formula: C9H26N3Na2O15P5
Molecular Weight: 617.1622
SMILES: O=P([O-])(CN(CP(O)(O)=O)CCN(CCN(CP(O)(O)=O)CP([O-])(O)=O)CP(O)(O)=O)O.[Na+].[Na+]
Note: parent [15827-60-8]


Chemical Name: Diethylene triamine penta(methylene phosphonic acid), Na Salt
IUPAC Name: sodium hydrogen [10,10-dihydroxy-10-oxido-2,5,8-tris(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl]phosphonate
CAS RN: 94987-76-5
Description: single chemical compound
STRUCTURE Formula: C9H27N3NaO15P5
Molecular Weight: 595.1804
SMILES: O=P(O)(CN(CP(O)(O)=O)CCN(CCN(CP(O)(O)=O)CP([O-])(O)=O)CP(O)(O)=O)O.[Na+]
Note: parent [15827-60-8]


Chemical Name: Diethylene triamine penta(methylene phosphonic acid), 4Na Salt
IUPAC Name: tetrasodium hydrogen {[(2-{bis[(hydroxyphosphinato)methyl]amino}ethyl)(2-{[(hydroxyphosphinato)methyl](phosphonomethyl)amino}ethyl)amino]methyl}phosphonate
CAS RN: 94987-77-6
Description: single chemical compound
STRUCTURE Formula: C9H24N3Na4O15P5
Molecular Weight: 661.1258
SMILES: O=P([O-])(CN(CP(O)([O-])=O)CCN(CCN(CP(O)(O)=O)CP([O-])(O)=O)CP(O)([O-])=O)O.[Na+].[Na+].[Na+].[Na+]
Note: parent [15827-60-8]


Chemical Name: Diethylene triamine penta(methylene phosphonic acid), 3Na Salt
IUPAC Name: trisodium hydrogen {10,10-dihydroxy-2,8-bis[(hydroxyphosphinato)methyl]-10-oxido-5-(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 95015-06-8
Description: single chemical compound
STRUCTURE Formula: C9H25N3Na3O15P5
Molecular Weight: 639.144
SMILES: O=P([O-])(CN(CP(O)([O-])=O)CCN(CCN(CP(O)(O)=O)CP([O-])(O)=O)CP(O)(O)=O)O.[Na+].[Na+].[Na+]
Note: parent [15827-60-8]


Chemical Name: Diethylene triamine penta(methylene phosphonic acid), 8Na Salt
IUPAC Name: octasodium {2,5-bis[(hydroxyphosphinato)methyl]-10,10,10-trioxido-8-(phosphonatomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 95183-54-3
Description: single chemical compound
STRUCTURE Formula: C9H20N3Na8O15P5
Molecular Weight: 749.0532
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP([O-])(O)=O)CP(O)([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note: parent [15827-60-8]


Chemical Name: Carboxylic acids, C6-8-neo-
IUPAC Name: 4,4-dimethylpentanoic acid
CAS RN: 95823-36-2
Description: mixture or formulation
STRUCTURE Formula: C7H14O2
Molecular Weight: 130.1849
SMILES: O=C(O)CCC(C)(C)C
Note: mixture of carboxylic acids, structure shown C-7


Chemical Name: 2-Oxetanone, 3-C14-16-alkyl-4-C15-17-alkylidene derivs.
IUPAC Name: (4Z)-4-hexadecylidene-3-pentadecyloxetan-2-one
CAS RN: 98246-87-8
Description: mixture or formulation
STRUCTURE Formula: C34H64O2
Molecular Weight: 504.8708
SMILES: O=C(C1CCCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCCC
Note: mixture of oxetanones, structure shown C15 alkyl, C-16 alkylidenes


Chemical Name: Fatty acids, C6-24 satd and C6-24 unsatd, distn residues
IUPAC Name:
CAS RN: 102242-51-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Acetic acid, C7-9-branched alkyl esters, C8-rich
IUPAC Name: 3,4-dimethylhexyl acetate
CAS RN: 108419-32-5
Description: mixture or formulation
STRUCTURE Formula: C10H20O2
Molecular Weight: 172.2646
SMILES: O=C(C)OCCC(C)C(CC)C
Note: mixture of alkyl acetates, structure shown C-8, branched


Chemical Name: Acetic acid, C8-10-branched alkyl esters, C9-rich
IUPAC Name: 4-ethyl-3-methylhexyl acetate
CAS RN: 108419-33-6
Description: mixture or formulation
STRUCTURE Formula: C11H22O2
Molecular Weight: 186.2912
SMILES: O=C(C)OCCC(C)C(CC)CC
Note: mixture of alkyl acetates, structure shown C-9, branched


Chemical Name: Acetic acid, C9-11-branched alkyl esters, C10-rich
IUPAC Name: 4-ethyl-3-methylheptyl acetate
CAS RN: 108419-34-7
Description: mixture or formulation
STRUCTURE Formula: C12H24O2
Molecular Weight: 200.3178
SMILES: O=C(C)OCCC(C)C(CC)CCC
Note: mixture of alkyl acetates, structure shown C-10, branched


Chemical Name: Acetic acid, C11-14-branched alkyl esters, C13-rich
IUPAC Name: 3,4-diethyl-6-methyloctyl acetate
CAS RN: 108419-35-8
Description: mixture or formulation
STRUCTURE Formula: C15H30O2
Molecular Weight: 242.3975
SMILES: O=C(C)OCCC(CC)C(CC)CC(C)CC
Note: mixture of alkyl acetates, structure shown C-13, branched


Chemical Name: silica gel, cryst. -free
IUPAC Name:
CAS RN: 112926-00-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: pyrogenic colloidal silica
IUPAC Name:
CAS RN: 112945-52-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, dodecyl-, branched
IUPAC Name: 4-(3,4,5-trimethylheptyl)phenol
CAS RN: 121158-58-5
Description: mixture or formulation
STRUCTURE Formula: C16H26O
Molecular Weight: 234.377
SMILES: OC1=CC=C(CCC(C)C(C)C(C)CC)C=C1
Note: mixture of o-, m-, p- dodecylphenyl isomers, structure shown p-


Chemical Name: Phenol, C12 and C18-30 alkyl derivs., sulfurized, calcium salts, overbased
IUPAC Name:
CAS RN: 122384-84-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphoric trichloride, polymer with 1,3-benzenediol, phenyl ester
IUPAC Name:
CAS RN: 125997-21-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, 4-C10-13-sec-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethylnonyl)benzenesulfonate
CAS RN: 127184-52-5
Description: mixture or formulation
STRUCTURE Formula: C17H27NaO3S
Molecular Weight: 334.4492
SMILES: [O-]S(C1=CC=C(C(CC)CCCCCCCC)C=C1)(=O)=O.[Na+]
Note: mixture benzenesulfonate salts with the alkyl chain attached at the 2-,3-,or 4- position; structure shown 3- C-11


Chemical Name: Alkenes, C24-54-branched and linear .alpha.-
IUPAC Name: 13-non-8-en-1-ylheptacosane
CAS RN: 131459-42-2
Description: mixture or formulation
STRUCTURE Formula: C36H72
Molecular Weight: 504.9569
SMILES: C=CCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCCCCC
Note: mixture of 1-alkenes, structure shown C-36


Chemical Name: Benzene, 1,1'-oxybis-, sec-hexyl derivs., sulfonated, sodium salts
IUPAC Name:
CAS RN: 147732-60-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Computational Toxicology Research Program




Chemical Name: Solvent naphtha, (petroleum), hydrotreated light, naphthenic
IUPAC Name:
CAS RN: 92062-15-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hexane, branched and linear
IUPAC Name: hexane
CAS RN: 92112-69-1
Description: mixture or formulation
STRUCTURE Formula: C6H14
Molecular Weight: 86.1754
SMILES: CCCCCC
Note: mixture of hexanes, structure shown linear [110-54-3]


Chemical Name: Alkenes, C15-18
IUPAC Name: (5E,9E)-hexadeca-5,9-diene
CAS RN: 93762-80-2
Description: mixture or formulation
STRUCTURE Formula: C16H30
Molecular Weight: 222.4094
SMILES: CCCCCC/C=C/CC/C=C/CCCC
Note: mixture of alkenes, structure shown C-16 (5E,9E), stereochem


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, hexasodium salt
IUPAC Name: hexasodium [10,10-dihydroxy-10-oxido-2,8-bis(phosphonatomethyl)-5-(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl]phosphonate
CAS RN: 93841-74-8
Description: single chemical compound
STRUCTURE Formula: C9H22N3Na6O15P5
Molecular Weight: 705.0895
SMILES: O=P(O)(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP(O)(O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, nonasodium salt
IUPAC Name: nonasodium {5-[(hydroxyphosphinato)methyl]-10,10,10-trioxido-2,8-bis(phosphonatomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 93841-75-9
Description: single chemical compound
STRUCTURE Formula: C9H19N3Na9O15P5
Molecular Weight: 771.035
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])(O)=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, decasodium salt
IUPAC Name: decasodium [(bis{2-[bis(phosphonatomethyl)amino]ethyl}amino)methyl]phosphonate
CAS RN: 93841-76-0
Description: single chemical compound
STRUCTURE Formula: C9H18N3Na10O15P5
Molecular Weight: 793.0168
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Alkenes, C20-24 .alpha.-
IUPAC Name: docos-1-ene
CAS RN: 93924-10-8
Description: mixture or formulation
STRUCTURE Formula: C22H44
Molecular Weight: 308.5848
SMILES: C=CCCCCCCCCCCCCCCCCCCCC
Note: mixture of 1-alkenes, structure shown C-22


Chemical Name: Alkenes, C24-28 .alpha.-
IUPAC Name: hexacos-1-ene
CAS RN: 93924-11-9
Description: mixture or formulation
STRUCTURE Formula: C26H52
Molecular Weight: 364.6911
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC=C
Note: mixture of 1-alkenes, structure shown C-26


Chemical Name: Naphthalenesulfonic acids, reaction products with formaldehyde, ammonium salts
IUPAC Name:
CAS RN: 93924-63-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, tetrasodium salt
IUPAC Name: tetrasodium {[(phosphonomethyl)imino]bis(methylene)}bis(phosphonate)
CAS RN: 94021-23-5
Description: single chemical compound
STRUCTURE Formula: C3H8NNa4O9P3
Molecular Weight: 386.9773
SMILES: O=P(O)(CN(CP([O-])([O-])=O)CP([O-])([O-])=O)O.[Na+].[Na+].[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: 2-Heptadecylidene-4-hexadecyloxetan-3-one
IUPAC Name: (2E)-2-heptadecylidene-4-hexadecyloxetan-3-one
CAS RN: 94109-14-5
Description: single chemical compound
STRUCTURE Formula: C36H68O2
Molecular Weight: 532.9239
SMILES: O=C1C(OC1CCCCCCCCCCCCCCCC)=C/CCCCCCCCCCCCCCCC
Note: tautomers


Computational Toxicology Research Program




Chemical Name: Amines, C12-18-alkyldimethyl, N-oxides
IUPAC Name: dimethyl(pentadecyl)amine oxide
CAS RN: 68955-55-5
Description: mixture or formulation
STRUCTURE Formula: C17H37NO
Molecular Weight: 271.4818
SMILES: [O-][N+](C)(C)CCCCCCCCCCCCCCC
Note: mixture of dimethylalkyl amines, structure shown C-15


Chemical Name: Hydrocarbons, C5-unsatd.
IUPAC Name: (2Z)-pent-2-ene
CAS RN: 68956-55-8
Description: mixture or formulation
STRUCTURE Formula: C5H10
Molecular Weight: 70.1329
SMILES: C/C=CCC
Note: mixture of pentenes and their Z,E isomers, structure shown (2Z)-pent-2-ene


Chemical Name: Benzenesulfonic acid, C10-14-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethyldecyl)benzenesulfonate
CAS RN: 69669-44-9
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 of benzenesulfonates, structure shown p-, C-12


Chemical Name: Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-, potassium sodium salt
IUPAC Name: potassium sodium 2,2'-(E)-ethene-1,2-diylbis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonate]
CAS RN: 70942-01-7
Description: single chemical compound
STRUCTURE Formula: C40H42KN12NaO10S2
Molecular Weight: 977.054
SMILES: O=S(C1=CC(NC3=NC(NC4=CC=CC=C4)=NC(N(CCO)CCO)=N3)=CC=C1/C=C/C2=CC=C(NC5=NC(NC6=CC=CC=C6)=NC(N(CCO)CCO)=N5)C=C2S(=O)([O-])=O)([O-])=O.[Na+].[K+]
Note:


Chemical Name: Fatty acids, C16-18 and C18-unsatd., dimerized
IUPAC Name:
CAS RN: 71808-39-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alcohols, C12-14
IUPAC Name: tridecan-1-ol
CAS RN: 80206-82-2
Description: mixture or formulation
STRUCTURE Formula: C13H28O
Molecular Weight: 200.3608
SMILES: CCCCCCCCCCCCCO
Note: mixture of alkyl alcohols, structure shown C-13 [112-70-9]


Chemical Name: 2-Oxetanone, 3-C12-16-alkyl-4-C13-17-alkylidene derivs.
IUPAC Name: (4Z)-4-pentadecylidene-3-tetradecyloxetan-2-one
CAS RN: 84989-41-3
Description: mixture or formulation
STRUCTURE Formula: C32H60O2
Molecular Weight: 476.8176
SMILES: O=C(C1CCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCC
Note: mixture of alkyl and alkylidene compounds, structure shown C-15 (Z) and C-14


Chemical Name: Benzenesulfonic acid, mono-C10-14-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethyldecyl)benzenesulfonate
CAS RN: 85117-50-6
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 of benzenesulfonates, structure shown p-, C-12


Chemical Name: Resin acids and Rosin acids, maleated, potassium salts
IUPAC Name:
CAS RN: 85409-27-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Paraffin oils, chloro
IUPAC Name:
CAS RN: 85422-92-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes C10-13
IUPAC Name: (3E)-undec-3-ene
CAS RN: 85535-87-1
Description: mixture or formulation
STRUCTURE Formula: C11H22
Molecular Weight: 154.2924
SMILES: CCCCCCC/C=C/CC
Note: mixture of linear alkenes and their Z,E isomers, structure shown C-11 (3E)


Chemical Name: Tridecylamine, branched and linear
IUPAC Name: 8-ethylundecan-1-amine
CAS RN: 86089-17-0
Description: mixture or formulation
STRUCTURE Formula: C13H29N
Molecular Weight: 199.3761
SMILES: NCCCCCCCC(CC)CCC
Note: mixture of tridecylamines, structure shown branched


Chemical Name: 1-Hydroxy-1,1-ethane-diphosphonic acid, 5K Salt
IUPAC Name: pentapotassium (1-oxidoethane-1,1-diyl)bis(phosphonate)
CAS RN: 87977-58-0
Description: single chemical compound
STRUCTURE Formula: C2H3K5O7P2
Molecular Weight: 396.48
SMILES: O=P([O-])(C([O-])(C)P([O-])([O-])=O)[O-].[K+].[K+].[K+].[K+].[K+]
Note: parent [2809-21-4]


Chemical Name: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one-6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-
IUPAC Name: 2'-anilino-6'-(dibutylamino)-3'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
CAS RN: 89331-94-2
Description: single chemical compound
STRUCTURE Formula: C35H36N2O3
Molecular Weight: 532.6719
SMILES: O=C1C(C=CC=C2)=C2C3(C5=C(C=C(C)C(NC6=CC=CC=C6)=C5)OC4=C3C=CC(N(CCCC)CCCC)=C4)O1
Note:


Chemical Name: Benzenesulfonic acid, mono-C10-13-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethyldecyl)benzenesulfonate
CAS RN: 90194-45-9
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 of benzenesulfonates, structure shown p-, C-12


Chemical Name: Poly-basic lead fumerate
IUPAC Name:
CAS RN: 90268-59-0
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Baykanol SL
IUPAC Name:
CAS RN: 90387-57-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkanes, C7-10-iso-
IUPAC Name: 2,4-dimethylhexane
CAS RN: 90622-56-3
Description: mixture or formulation
STRUCTURE Formula: C8H18
Molecular Weight: 114.2285
SMILES: CC(C)CC(C)CC
Note: mixture of isoalkanes, structure shown C-8


Chemical Name: Alkanes, C9-13
IUPAC Name: 2-methyldecane
CAS RN: 90622-57-4
Description: mixture or formulation
STRUCTURE Formula: C11H24
Molecular Weight: 156.3083
SMILES: CC(C)CCCCCCCC
Note: mixture of isoalkanes, structure shown 2-methyldecane


Chemical Name: Alkanes, C11-15, iso-
IUPAC Name: 3,5,7-trimethyldecane
CAS RN: 90622-58-5
Description: mixture or formulation
STRUCTURE Formula: C13H28
Molecular Weight: 184.3614
SMILES: CC(CC(C)CCC)CC(C)CC
Note: mixture of isoalkanes, structure shown C-13


Chemical Name: Naphthalenesulfonic acids, reaction products with formaldehyde, sodium salts
IUPAC Name:
CAS RN: 91078-68-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Nonanoic acid, sulfophenyl ester, sodium salt
IUPAC Name: sodium 2-(nonanoyloxy)benzenesulfonate
CAS RN: 91125-43-8
Description: mixture or formulation
STRUCTURE Formula: C15H21NaO5S
Molecular Weight: 336.379
SMILES: O=C(OC1=C(S(=O)([O-])=O)C=CC=C1)CCCCCCCC.[Na+]
Note: mixture of o-, m-, p-isomers, structure shown o-


Chemical Name: Naphtha, (petroleum) hydrodesulfurized light, dearomatized
IUPAC Name:
CAS RN: 92045-53-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Naphtha, petroleum, isomerization, C6-fraction
IUPAC Name:
CAS RN: 92045-58-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Computational Toxicology Research Program




Chemical Name: Naphtha, petroleum, light steam-cracked arom., C5-12 cycloalkadiene fraction, polymers
IUPAC Name:
CAS RN: 68527-24-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1,9-Octadecadien-1-one, (Z)-, dimer
IUPAC Name:
CAS RN: 68556-25-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Distillates, petroleum, thermal cracked naphtha and gas oil, extractive
IUPAC Name:
CAS RN: 68603-03-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Naphtha, petroleum, heavy polymn.
IUPAC Name:
CAS RN: 68783-10-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Naphtha, petroleum, light polymn.
IUPAC Name:
CAS RN: 68783-11-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C16-22, lithium salts
IUPAC Name:
CAS RN: 68783-36-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tar acids, cresylic, sodium salts, caustic solns.
IUPAC Name:
CAS RN: 68815-21-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alcohols, C12-16
IUPAC Name: tetradecan-1-ol
CAS RN: 68855-56-1
Description: mixture or formulation
STRUCTURE Formula: C14H30O
Molecular Weight: 214.3874
SMILES: OCCCCCCCCCCCCCC
Note: mixture of alkyl alcohols, structure shown C-14


Chemical Name: Gases, petroleum, dehexanizer off
IUPAC Name:
CAS RN: 68919-00-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Computational Toxicology Research Program




Chemical Name: Benzene, (1-methylethyl)-, oxidized, polyphenyl residues
IUPAC Name:
CAS RN: 68333-89-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzenesulfonic acid, C10-13-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethylnonyl)benzenesulfonate
CAS RN: 68411-30-3
Description: mixture or formulation
STRUCTURE Formula: C17H27NaO3S
Molecular Weight: 334.4492
SMILES: [O-]S(C1=CC=C(C(CC)CCCCCCCC)C=C1)(=O)=O.[Na+]
Note: mixture of alkyl derivatives with attachment to benzene ring varying; structure shown attached at C3 of undecyl chain


Chemical Name: Alkanes, C1-2
IUPAC Name: methane
CAS RN: 68475-57-0
Description: mixture or formulation
STRUCTURE Formula: CH4
Molecular Weight: 16.0425
SMILES: C
Note: mixture of alkanes , structure shown C-1


Chemical Name: Aromatic hydrocarbons, C6-8, naphtha-raffinate pyrolyzate-derived
IUPAC Name:
CAS RN: 68475-70-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hydrocarbons, C3-5, polymn. unit feed
IUPAC Name:
CAS RN: 68476-54-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Distillates, petroleum, cracked stripped steam-cracked petroleum distillates, C10-12 fraction
IUPAC Name:
CAS RN: 68477-40-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Distillates, petroleum, steam-cracked, C5-12 fraction
IUPAC Name:
CAS RN: 68477-53-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Gases, petroleum, catalytic polymd. naphtha stabilizer overhead, C2-4-rich
IUPAC Name:
CAS RN: 68477-76-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Solvent naphtha, petroleum, light aromatic hydrotreated
IUPAC Name:
CAS RN: 68512-78-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: C7-C9 phthalate
IUPAC Name: bis(3-ethyl-2-methylpentyl) phthalate
CAS RN: 68515-41-3
Description: mixture or formulation
STRUCTURE Formula: C24H38O4
Molecular Weight: 390.5561
SMILES: O=C(OCC(C)C(CC)CC)C(C=CC=C1)=C1C(OCC(C)C(CC)CC)=O
Note: mixture of diphthalate esters, structure shown C-8, branched


Chemical Name: 1,2,4-Benzenetricarboxylic acid, tri-C7-9-branched and linear alkyl esters
IUPAC Name: tris(3-ethyl-2-methylpentyl) benzene-1,2,4-tricarboxylate
CAS RN: 68515-60-6
Description: mixture or formulation
STRUCTURE Formula: C33H54O6
Molecular Weight: 546.7783
SMILES: O=C(OCC(C)C(CC)CC)C1=CC=C(C(OCC(C)C(CC)CC)=O)C=C1C(OCC(C)C(CC)CC)=O
Note: mixture of triphthalate esters, structure shown C-8 branched


Chemical Name: Gases, petroleum, methane-rich off
IUPAC Name:
CAS RN: 68527-14-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Computational Toxicology Research Program




Chemical Name: Distillates, petroleum, acid-treated middle
IUPAC Name:
CAS RN: 64742-13-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Castor oil, hydrogenated, lithium salt
IUPAC Name:
CAS RN: 64754-95-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Benzenesulfonic acid, hexadecyl(sulfophenoxy)-, disodium salt
IUPAC Name: disodium 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate
CAS RN: 65143-89-7
Description: mixture or formulation
STRUCTURE Formula: C28H40Na2O7S2
Molecular Weight: 598.7225
SMILES: O=S(C1=CC=CC(OC2=C(S(=O)([O-])=O)C=CC=C2)=C1CCCCCCCCCCCCCCCC)([O-])=O.[Na+].[Na+]
Note: mixture of isomers, structure shown 2-hexadecyl-3-(2-sulfonatophenoxy)benzenesulfonate


Chemical Name: Superphosphates, concd.
IUPAC Name:
CAS RN: 65996-95-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: 2-Oxetanone, 4-heptadecylidene-3-tetradecyl-
IUPAC Name: (4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CAS RN: 67845-94-7
Description: mixture or formulation
STRUCTURE Formula: C34H64O2
Molecular Weight: 504.8708
SMILES: O=C(C1CCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: 2-Oxetanone, 3-hexadecyl-4-pentadecylidene-
IUPAC Name: (4Z)-3-hexadecyl-4-pentadecylideneoxetan-2-one
CAS RN: 67845-95-8
Description: mixture or formulation
STRUCTURE Formula: C34H64O2
Molecular Weight: 504.8708
SMILES: O=C(C1CCCCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: Sulfuric acid, mono-C8-18-alkyl esters, sodium salts
IUPAC Name: sodium tridecyl sulfate
CAS RN: 68130-43-8
Description: mixture or formulation
STRUCTURE Formula: C13H27NaO4S
Molecular Weight: 302.4058
SMILES: O=S(OCCCCCCCCCCCCC)([O-])=O.[Na+]
Note: mixture of alkylsulfates, structure shown C-13


Chemical Name: Naphthalenesulfonic acids
IUPAC Name: naphthalene-1-sulfonic acid
CAS RN: 68153-01-5
Description: mixture or formulation
STRUCTURE Formula: C10H8O3S
Molecular Weight: 208.2337
SMILES: O=S(C1=CC=CC2=C1C=CC=C2)(O)=O
Note: mixture of naphthalenesulfonic acids, structure shown 1- [85-47-2]


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, heptasodium salt
IUPAC Name: heptasodium {10-hydroxy-2,5-bis[(hydroxyphosphinato)methyl]-10,10-dioxido-8-(phosphonatomethyl)-2,5,8-triaza-10-phosphadec-1-yl}phosphonate
CAS RN: 68155-78-2
Description: single chemical compound
STRUCTURE Formula: C9H21N3Na7O15P5
Molecular Weight: 727.0713
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CCN(CCN(CP([O-])([O-])=O)CP(O)([O-])=O)CP([O-])(O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: C.I. Pigment Brown 24
IUPAC Name:
CAS RN: 68186-90-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, catalytic polymn. naphtha fractionation stabilizer
IUPAC Name:
CAS RN: 68307-99-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, distn., hydrogen sulfide-free
IUPAC Name:
CAS RN: 68308-02-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, light straight-run naphtha stabilizer, hydrogen sulfide-free
IUPAC Name:
CAS RN: 68308-09-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Computational Toxicology Research Program




Chemical Name: Benzenesulfonic acid, undecyl-, sodium salt
IUPAC Name: sodium 4-(1-ethylnonyl)benzenesulfonate
CAS RN: 27636-75-5
Description: mixture or formulation
STRUCTURE Formula: C17H27NaO3S
Molecular Weight: 334.4492
SMILES: [O-]S(C1=CC=C(C(CC)CCCCCCCC)C=C1)(=O)=O.[Na+]
Note: mixture of alkyl derivatives with attachment to benzene ring varying; structure shown attached at C3 of undecyl chain


Chemical Name: Butoxypropan-1-ol
IUPAC Name: 1-butoxypropan-1-ol
CAS RN: 29387-86-8
Description: single chemical compound
STRUCTURE Formula: C7H16O2
Molecular Weight: 132.2007
SMILES: OC(OCCCC)CC
Note:


Chemical Name: Propanol, 1(or 2)-(2-butoxymethylethoxy)-
IUPAC Name: 1-(3-butoxypropoxy)propan-1-ol
CAS RN: 35884-42-5
Description: mixture or formulation
STRUCTURE Formula: C10H22O3
Molecular Weight: 190.2799
SMILES: OC(OCCCOCCCC)CC
Note: mixture of 1- and 2- (3-butoxypropoxy), structure shown 1-


Chemical Name: 2-naphthalenesulfonic acid, polymer with formaldehyde, sodium salt
IUPAC Name: disodium 5-[(7-sulfonato-1-naphthyl)methyl]naphthalene-2-sulfonate
CAS RN: 36290-04-7
Description: macromolecule
STRUCTURE Formula: C21H14Na2O6S2
Molecular Weight: 472.4418
SMILES: O=S(C4=CC1=C(C=C4)C=CC=C1CC2=CC=CC3=C2C=CC(S(=O)([O-])=O)=C3)([O-])=O.[Na+].[Na+]
Note:


Chemical Name: Nonanedioic acid, dilithium salt
IUPAC Name: dilithium azelaate
CAS RN: 38900-29-7
Description: single chemical compound
STRUCTURE Formula: C9H14Li2O4
Molecular Weight: 200.0871
SMILES: O=C([O-])CCCCCCCC([O-])=O.[Li+].[Li+]
Note: parent [123-99-9]


Chemical Name: phenoxy-propan-2-ol (mixed isomer)
IUPAC Name: 1-phenoxypropan-2-ol
CAS RN: 41593-38-8
Description: mixture or formulation
STRUCTURE Formula: C9H12O2
Molecular Weight: 152.1904
SMILES: OC(C)COC1=CC=CC=C1
Note: mixture of isomers, structure shown 1-phenoxypropan-2-ol


Chemical Name: 2-Oxetanone, 4-pentadecylidene-3-tetradecyl-
IUPAC Name: (4Z)-4-pentadecylidene-3-tetradecyloxetan-2-one
CAS RN: 42272-70-8
Description: mixture or formulation
STRUCTURE Formula: C32H60O2
Molecular Weight: 476.8176
SMILES: O=C(C1CCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z


Chemical Name: Sodium dichloro-s-triazinetrione dihydrate
IUPAC Name: sodium 1,5-dichloro-4,6-dioxo-1,3,5-triazinan-2-olate dihydrate
CAS RN: 51580-86-0
Description: single chemical compound
STRUCTURE Formula: C3H6Cl2N3NaO5
Molecular Weight: 257.9926
SMILES: O=C(N(Cl)C([O-])N1)N(Cl)C1=O.O.O.[Na+]
Note: parent [2782-57-2]


Chemical Name: Benzoic acid, 2-[4-(dibutylamino)-2-hydroxybenzoyl
IUPAC Name: 2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid
CAS RN: 54574-82-2
Description: single chemical compound
STRUCTURE Formula: C22H27NO4
Molecular Weight: 369.4541
SMILES: O=C(O)C1=C(C(C2=C(O)C=C(N(CCCC)CCCC)C=C2)=O)C=CC=C1
Note:


Chemical Name: 4-Undecylidine-3-decyloxetan-2-one
IUPAC Name: (4Z)-3-decyl-4-undecylideneoxetan-2-one
CAS RN: 55680-03-0
Description: mixture or formulation
STRUCTURE Formula: C24H44O2
Molecular Weight: 364.605
SMILES: O=C(C1CCCCCCCCCC)OC1=C/CCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: 2-Oxetanone, 4-(8Z)-8-heptadecenylidene-3-(7Z)-7-hexadecenyl-
IUPAC Name: 4-[(8Z)-heptadec-8-en-1-yl]-3-[(7Z)-hexadec-7-en-1-yl]oxetan-2-one
CAS RN: 56000-16-9
Description: single chemical compound
STRUCTURE Formula: C36H66O2
Molecular Weight: 530.908
SMILES: O=C1OC(CCCCCCCC=C/CCCCCCCC)C1CCCCCCC=C/CCCCCCCC
Note: stereochem


Chemical Name: Phenol, tetrapropylene-
IUPAC Name: 4-(2,4-dimethyl-3-propylheptyl)phenol
CAS RN: 57427-55-1
Description: mixture or formulation
STRUCTURE Formula: C18H30O
Molecular Weight: 262.4302
SMILES: OC1=CC=C(CC(C)C(CCC)C(C)CCC)C=C1
Note: mixture of isomers, structure shown 4-


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, tripotassium salt
IUPAC Name: tripotassium [1-hydroxy-1-(hydroxyphosphinato)ethyl]phosphonate
CAS RN: 60376-08-1
Description: single chemical compound
STRUCTURE Formula: C2H5K3O7P2
Molecular Weight: 320.2993
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)O.[K+].[K+].[K+]
Note: parent [2809-21-4]


Chemical Name: 2H-Benzimidazole-2-thione, 1,3-dihydro-4(or 5)-methyl-, zinc salt (2:1)
IUPAC Name: zinc 4-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide 7-methyl-2-thioxo-2,3-dihydrobenzimidazol-1-ide
CAS RN: 61617-00-3
Description: mixture or formulation
STRUCTURE Formula: C16H14N4S2Zn
Molecular Weight: 391.8482
SMILES: S=C1NC2=C(C=CC=C2C)[N-]1.S=C3[N-]C4=C(C=CC=C4C)N3.[Zn+2]
Note: mixture of 4- and 5-methyl, structure shown 4- parent [53988-10-6]


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, pentasodium salt
IUPAC Name: pentasodium hydrogen {[bis(2-{bis[(hydroxyphosphinato)methyl]amino}ethyl)amino]methyl}phosphonate
CAS RN: 61792-09-4
Description: single chemical compound
STRUCTURE Formula: C9H22N3Na5O15P5
Molecular Weight: 682.1003
SMILES: O=P([O-])(CN(CP([O-])(O)=O)CCN(CCN(CP(O)([O-])=O)CP(O)([O-])=O)CP([O-])(O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: Naphtha, petroleum, polymn.
IUPAC Name:
CAS RN: 64741-72-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: