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:
SMILES:
Note:


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:
Note:


Chemical Name: Solvent naphtha, petroleum, light aromatic hydrotreated
IUPAC Name:
CAS RN: 68512-78-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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:
SMILES:
Note:


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:
Note:


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:


Computational Toxicology Research Program




Chemical Name: Magnesium sulfate monohydrate
IUPAC Name: magnesium sulfate hydrate
CAS RN: 14168-73-1
Description: single chemical compound
STRUCTURE Formula: H2MgO5S
Molecular Weight: 138.3829
SMILES: O=S([O-])([O-])=O.O.[Mg+2]
Note:


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, tetrapotassium salt
IUPAC Name: tetrapotassium (1-hydroxyethane-1,1-diyl)bis(phosphonate)
CAS RN: 14860-53-8
Description: single chemical compound
STRUCTURE Formula: C2H4K4O7P2
Molecular Weight: 358.3897
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)[O-].[K+].[K+].[K+].[K+]
Note: parent [2809-21-4]


Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2R,5S)-
IUPAC Name: (1S,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 15356-60-2
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2652
SMILES: O[C@@H]1[C@@H]([C@@H](C)C)CC[C@H](C)C1
Note: stereochem


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, hexasodium salt
IUPAC Name: hexasodium [nitrilotris(methylene)]tris(phosphonate)
CAS RN: 15505-05-2
Description: single chemical compound
STRUCTURE Formula: C3H6NNa6O9P3
Molecular Weight: 430.9409
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CP([O-])([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dioctyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 15571-58-1
Description: single chemical compound
STRUCTURE Formula: C36H72O4S2Sn
Molecular Weight: 751.7945
SMILES: O=C(OCC(CC)CCCC)CS[Sn](CCCCCCCC)(CCCCCCCC)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: Carbonic acid disodium salt, compd. with hydrogen peroxide (H2O2) (2:3)
IUPAC Name: disodium carbonate hydrogen peroxide (2:3)
CAS RN: 15630-89-4
Description: single chemical compound
STRUCTURE Formula: C2H6Na4O12
Molecular Weight: 314.0209
SMILES: O=C([O-])[O-].OO.OO.OO.O=C([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Note:


Chemical Name: m-Cresol, compd. With p-cresol (2:1)
IUPAC Name: m-cresol
CAS RN: 15831-10-4
Description: mixture or formulation
STRUCTURE Formula: C7H8O
Molecular Weight: 108.1378
SMILES: CC1=CC(O)=CC=C1
Note: mixture of m-cresol [108-39-4], p-cresol [106-44-5]; structure shown m-cresol


Chemical Name: Sodium sulfide (Na(SH))
IUPAC Name: sodium hydrosulfide
CAS RN: 16721-80-5
Description: single chemical compound
STRUCTURE Formula: HNaS
Molecular Weight: 56.0627
SMILES: [Na]S
Note:


Chemical Name: Borate(1-), tetrafluoro-, hydrogen
IUPAC Name: hydrogen tetrafluoroborate
CAS RN: 16872-11-0
Description: single chemical compound
STRUCTURE Formula: HBF4
Molecular Weight: 87.8126
SMILES: F[B-](F)(F)F.[H+]
Note:


Chemical Name: Dipotassium hexafluorotitanate
IUPAC Name: dipotassium hexafluorotitanate
CAS RN: 16919-27-0
Description: single chemical compound
STRUCTURE Formula: F6K2Ti
Molecular Weight: 240.054
SMILES: F[Ti-2](F)(F)(F)(F)F.[K+].[K+]
Note:


Chemical Name: Silicate(2-), hexafluoro-, dihydrogen
IUPAC Name: dihydrogen hexafluorosilicate
CAS RN: 16961-83-4
Description: single chemical compound
STRUCTURE Formula: H2F6Si
Molecular Weight: 144.0918
SMILES: F[Si-2](F)(F)(F)(F)F.[H+].[H+]
Note:


Chemical Name: Iron, [N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-(hydroxy-.kappa.O)ethyl]glycinato(3-)-.kappa.N,.kappa.O]
IUPAC Name: iron(3+) [{2-[bis(carboxylatomethyl)amino]ethyl}(2-hydroxyethyl)amino]acetate
CAS RN: 17084-02-5
Description: single chemical compound
STRUCTURE Formula: C10H15FeN2O7
Molecular Weight: 331.0803
SMILES: [O-]C(CN(CCN(CC([O-])=O)CC([O-])=O)CCO)=O.[Fe+3]
Note: parent [150-39-0]


Chemical Name: 1-Hydroxy-1,1-ethane-diphosphonic acid, Na Salt
IUPAC Name: sodium 2-hydroxy-1-{[hydroxy(oxido)phosphino]oxy}ethyl phosphonate
CAS RN: 17721-68-5
Description: single chemical compound
STRUCTURE Formula: C2H7NaO7P2
Molecular Weight: 228.0101
SMILES: O=[PH]([O-])OC(O[PH](O)=O)CO.[Na+]
Note:


Chemical Name: 1-Hydroxy-1,1-ethane-diphosphonic acid, K Salt
IUPAC Name: potassium 2-hydroxy-1-{[hydroxy(oxido)phosphino]oxy}ethyl phosphonate
CAS RN: 17721-72-1
Description: single chemical compound
STRUCTURE Formula: C2H7KO7P2
Molecular Weight: 244.1186
SMILES: O=[PH]([O-])OC(O[PH](O)=O)CO.[K+]
Note:


Chemical Name: potassium formate
IUPAC Name: potassium formate - formic acid (1:1)
CAS RN: 20642-05-1
Description: single chemical compound
STRUCTURE Formula: C2H3KO4
Molecular Weight: 130.1441
SMILES: O=CO.O=C[O-].[K+]
Note: parent [64-18-6]


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, dipotassium salt
IUPAC Name: dipotassium (1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]
CAS RN: 21089-06-5
Description: single chemical compound
STRUCTURE Formula: C2H6K2O7P2
Molecular Weight: 282.209
SMILES: O=P([O-])(C(O)(C)P(O)([O-])=O)O.[K+].[K+]
Note: parent [2809-21-4]


Chemical Name: Decene
IUPAC Name: (2E)-dec-2-ene
CAS RN: 25339-53-1
Description: mixture or formulation
STRUCTURE Formula: C10H20
Molecular Weight: 140.2658
SMILES: CCCCCCC/C=C/C
Note: mixture of isomers, structure shown (2E)-dec-2-ene


Chemical Name: Acetic acid, 2,2',2''-[(octylstannylidyne)tris(thio)]tris-, triisooctyl ester
IUPAC Name: 6-methylheptyl 14-methyl-4-({2-[(6-methylheptyl)oxy]-2-oxoethyl}thio)-4-octyl-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 26401-86-5
Description: single chemical compound
STRUCTURE Formula: C38H74O6S3Sn
Molecular Weight: 841.8956
SMILES: O=C(CS[Sn](SCC(OCCCCCC(C)C)=O)(SCC(OCCCCCC(C)C)=O)CCCCCCCC)OCCCCCC(C)C
Note: mixture of octyl isomers, structure shown 6-methylheptyl


Chemical Name: Acetic acid, 2,2'-[(dioctylstannylene)bis(thio)]bis-, diisooctyl ester
IUPAC Name: 6-methylheptyl 14-methyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 26401-97-8
Description: mixture or formulation
STRUCTURE Formula: C36H72O4S2Sn
Molecular Weight: 751.7945
SMILES: O=C(OCCCCCC(C)C)CS[Sn](CCCCCCCC)(CCCCCCCC)SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers structure shown 6-methylheptyl


Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4-butyl-10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 4-butyl-10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}thio)-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 26864-37-9
Description: single chemical compound
STRUCTURE Formula: C34H66O6S3Sn
Molecular Weight: 785.7892
SMILES: O=C(OCC(CC)CCCC)CS[Sn](CCCC)(SCC(OCC(CC)CCCC)=O)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-4-octyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}thio)-4-octyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 27107-89-7
Description: single chemical compound
STRUCTURE Formula: C38H74O6S3Sn
Molecular Weight: 841.8956
SMILES: O=C(OCC(CC)CCCC)CS[Sn](SCC(OCC(CC)CCCC)=O)(CCCCCCCC)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: Isotridecanol
IUPAC Name: 11-methyldodecan-1-ol
CAS RN: 27458-92-0
Description: mixture or formulation
STRUCTURE Formula: C13H28O
Molecular Weight: 200.3608
SMILES: OCCCCCCCCCCC(C)C
Note: mixture of isotridecyl isomers, structure shown 11-methyldodecyl


Chemical Name: Isononyl alcohol
IUPAC Name: 7-methyloctan-1-ol
CAS RN: 27458-94-2
Description: mixture or formulation
STRUCTURE Formula: C9H20O
Molecular Weight: 144.2545
SMILES: OCCCCCCC(C)C
Note: mixture of isononyl isomers, structure shown 7-methyloctyl


Computational Toxicology Research Program




Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 4,4-dibutyl-10-ethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 10584-98-2
Description: single chemical compound
STRUCTURE Formula: C28H56O4S2Sn
Molecular Weight: 639.5818
SMILES: O=C(OCC(CC)CCCC)CS[Sn](CCCC)(CCCC)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: Zinc, bis[O,O-bis(tetrapropylenephenyl) phosphorodithioato-.kappa.S,.kappa.S']-
IUPAC Name: zinc bis(O,O-bis[4-(2,4-dimethyl-3-propylheptyl)phenyl] dithiophosphate)
CAS RN: 11059-65-7
Description: mixture or formulation
STRUCTURE Formula: C72H116O4P2S4Zn
Molecular Weight: 1301.3056
SMILES: S=P(OC2=CC=C(CC(C)C(CCC)C(C)CCC)C=C2)([S-])OC1=CC=C(CC(C)C(CCC)C(C)CCC)C=C1.S=P(OC4=CC=C(CC(C)C(CCC)C(C)CCC)C=C4)([S-])OC3=CC=C(CC(C)C(CCC)C(C)CCC)C=C3.[Zn+2]
Note: mixture of tetrapropylene compounds, structure shown 4-


Chemical Name: isooctene
IUPAC Name: 6-methylhept-1-ene
CAS RN: 11071-47-9
Description: mixture or formulation
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CC(C)CCCC=C
Note: mixture of octene isomers, structure shown 6-methylhept-1-ene


Chemical Name: Lead oxide sulfate (Pb2O(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:1)
CAS RN: 12036-76-9
Description: single chemical compound
STRUCTURE Formula: O5Pb2S
Molecular Weight: 526.462
SMILES: O=[PbH3].O=S([O-])([O-])=O.[PbH+2]
Note:


Chemical Name: Lead oxide sulfate (Pb5O4(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:4)
CAS RN: 12065-90-6
Description: single chemical compound
STRUCTURE Formula: O8Pb5S
Molecular Weight: 1196.0602
SMILES: O=[PbH3].O=S([O-])([O-])=O.O=[PbH3].O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Ammonium chloride ((NH4)Cl)
IUPAC Name: ammonium chloride
CAS RN: 12125-02-9
Description: single chemical compound
STRUCTURE Formula: H4ClN
Molecular Weight: 53.4915
SMILES: [H][N+]([H])([H])[H].[Cl-]
Note:


Chemical Name: Lead oxide phosphonate (Pb3O2(HPO3))
IUPAC Name: lead(2+) phosphonate - oxo-l2-plumbane (1:2)
CAS RN: 12141-20-7
Description: single chemical compound
STRUCTURE Formula: HO5PPb3
Molecular Weight: 733.5787
SMILES: O=[PH]([O-])[O-].O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Lead oxide sulfate (Pb4O3(SO4))
IUPAC Name: lead(2+) sulfate - oxo-l2-plumbane (1:3)
CAS RN: 12202-17-4
Description: single chemical compound
STRUCTURE Formula: O7Pb4S
Molecular Weight: 972.8608
SMILES: O=[PbH3].O=S([O-])([O-])=O.O=[PbH3].O=[PbH3].[PbH+2]
Note:


Chemical Name: Lead, bis(octadecanoato)dioxotri-
IUPAC Name: 1,5-dioctadecyl-1l2,3l2,5l2-triplumboxane
CAS RN: 12578-12-0
Description: single chemical compound
STRUCTURE Formula: C36H74O2Pb3
Molecular Weight: 1160.5716
SMILES: CCCCCCCCCCCCCCCCCC[PbH2]O[PbH2]O[PbH2]CCCCCCCCCCCCCCCCCC
Note:


Chemical Name: Silicic acid (H2SiO3), disodium salt, nonahydrate
IUPAC Name: disodium oxosilanediolate nonahydrate
CAS RN: 13517-24-3
Description: single chemical compound
STRUCTURE Formula: H18Na2O12Si
Molecular Weight: 284.2008
SMILES: O=[Si]([O-])[O-].O.O.O.O.O.O.O.O.O.[Na+].[Na+]
Note:


Chemical Name: Octadecanoic acid, cobalt salt
IUPAC Name: cobalt(2+) dioctadecanoate
CAS RN: 13586-84-0
Description: single chemical compound
STRUCTURE Formula: C36H70CoO4
Molecular Weight: 625.8718
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.O=C([O-])CCCCCCCCCCCCCCCCC.[Co+2]
Note: parent [57-11-4]


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, pentasodium salt
IUPAC Name: pentasodium (1-oxidoethane-1,1-diyl)bis(phosphonate)
CAS RN: 13710-39-9
Description: single chemical compound
STRUCTURE Formula: C2H3Na5O7P2
Molecular Weight: 315.9374
SMILES: O=P([O-])(C([O-])(C)P([O-])([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Note: parent [2809-21-4]


Computational Toxicology Research Program




Chemical Name: Sulfuric acid, calcium salt (1:1)
IUPAC Name: calcium sulfate
CAS RN: 7778-18-9
Description: single chemical compound
STRUCTURE Formula: CaO4S
Molecular Weight: 136.1406
SMILES: O=S([O-])([O-])=O.[Ca+2]
Note:


Chemical Name: Hypochlorous acid, calcium salt
IUPAC Name: calcium dihypochlorite
CAS RN: 7778-54-3
Description: single chemical compound
STRUCTURE Formula: CaCl2O2
Molecular Weight: 142.9828
SMILES: Cl[O-].Cl[O-].[Ca+2]
Note:


Chemical Name: Sulfuric acid dipotassium salt
IUPAC Name: dipotassium sulfate
CAS RN: 7778-80-5
Description: single chemical compound
STRUCTURE Formula: K2O4S
Molecular Weight: 174.2592
SMILES: O=S([O-])([O-])=O.[K+].[K+]
Note:


Chemical Name: Chlorine
IUPAC Name: chlorine
CAS RN: 7782-50-5
Description: single chemical compound
STRUCTURE Formula: Cl2
Molecular Weight: 70.906
SMILES: ClCl
Note:


Chemical Name: Thiosulfuric acid (H2S2O3), diammonium salt
IUPAC Name: diammonium thiosulfate
CAS RN: 7783-18-8
Description: single chemical compound
STRUCTURE Formula: H8N2O3S2
Molecular Weight: 148.2051
SMILES: O=S([O-])([S-])=O.[NH4+].[NH4+]
Note:


Chemical Name: Sulfuric acid diammonium salt
IUPAC Name: diammonium sulfate
CAS RN: 7783-20-2
Description: single chemical compound
STRUCTURE Formula: H8N2O4S
Molecular Weight: 132.1395
SMILES: O=S([O-])([O-])=O.[NH4+].[NH4+]
Note:


Chemical Name: Phosphoric acid, diammonium salt
IUPAC Name: diammonium hydrogen phosphate
CAS RN: 7783-28-0
Description: single chemical compound
STRUCTURE Formula: H9N2O4P
Molecular Weight: 132.0562
SMILES: O=P([O-])(O)[O-].[NH4+].[NH4+]
Note:


Chemical Name: Chlorosulfuric acid
IUPAC Name: chlorosulfuric acid
CAS RN: 7790-94-5
Description: single chemical compound
STRUCTURE Formula: HClO3S
Molecular Weight: 116.5241
SMILES: ClS(=O)(O)=O
Note:


Chemical Name: Sulfuryl chloride
IUPAC Name: sulfuryl dichloride
CAS RN: 7791-25-5
Description: single chemical compound
STRUCTURE Formula: Cl2O2S
Molecular Weight: 134.9698
SMILES: ClS(Cl)(=O)=O
Note:


Chemical Name: Superphosphates
IUPAC Name:
CAS RN: 8011-76-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Naphthalenesulfonic acid, polymer with formaldehyde, sodium salt
IUPAC Name: disodium 5,5'-methylenedinaphthalene-2-sulfonate
CAS RN: 9084-06-4
Description: macromolecule
STRUCTURE Formula: C21H14Na2O6S2
Molecular Weight: 472.4418
SMILES: O=S(C2=CC1=CC=CC(CC4=C3C=CC(S(=O)([O-])=O)=CC3=CC=C4)=C1C=C2)([O-])=O.[Na+].[Na+]
Note:


Chemical Name: Phosphoric trichloride
IUPAC Name: phosphoric trichloride
CAS RN: 10025-87-3
Description: single chemical compound
STRUCTURE Formula: Cl3OP
Molecular Weight: 153.3322
SMILES: O=P(Cl)(Cl)Cl
Note:


Chemical Name: Silane, tetrachloro-
IUPAC Name: tetrachlorosilane
CAS RN: 10026-04-7
Description: single chemical compound
STRUCTURE Formula: Cl4Si
Molecular Weight: 169.8975
SMILES: Cl[Si](Cl)(Cl)Cl
Note:


Chemical Name: Sulfuric acid, iron(3+) salt
IUPAC Name: iron (III) sulfate
CAS RN: 10028-22-5
Description: single chemical compound
STRUCTURE Formula: Fe2O12S3
Molecular Weight: 399.8778
SMILES: O=S([O-])([O-])=O.O=S([O-])([O-])=O.O=S([O-])([O-])=O.[Fe+3].[Fe+3]
Note:


Chemical Name: Hydrobromic acid
IUPAC Name: hydrogen bromide
CAS RN: 10035-10-6
Description: single chemical compound
STRUCTURE Formula: HBr
Molecular Weight: 80.9119
SMILES: Br
Note:


Chemical Name: Calcium chloride (CaCl2)
IUPAC Name: calcium dichloride
CAS RN: 10043-52-4
Description: single chemical compound
STRUCTURE Formula: CaCl2
Molecular Weight: 110.984
SMILES: .[Cl-].[Ca+2].[Cl-]
Note:


Chemical Name: 2-Oxetanone, 4-heptadecylidene-3-hexadecyl-
IUPAC Name: (4Z)-4-heptadecylidene-3-hexadecyloxetan-2-one
CAS RN: 10126-68-8
Description: mixture or formulation
STRUCTURE Formula: C36H68O2
Molecular Weight: 532.9239
SMILES: O=C(C1CCCCCCCCCCCCCCCC)OC1=C/CCCCCCCCCCCCCCCC
Note: mixture of Z,E isomers, structure shown Z, stereochem


Chemical Name: 1-Tetracosene
IUPAC Name: tetracos-1-ene
CAS RN: 10192-32-2
Description: single chemical compound
STRUCTURE Formula: C24H48
Molecular Weight: 336.6379
SMILES: C=CCCCCCCCCCCCCCCCCCCCCCC
Note:


Chemical Name: Silicic acid (H2SiO3), disodium salt, pentahydrate
IUPAC Name: disodium oxosilanediolate pentahydrate
CAS RN: 10213-79-3
Description: single chemical compound
STRUCTURE Formula: H10Na2O8Si
Molecular Weight: 212.1396
SMILES: O=[Si]([O-])[O-].O.O.O.O.O.[Na+].[Na+]
Note:


Chemical Name: Carbamodithioic acid, dibutyl-, methylene ester
IUPAC Name: methylene bis[dibutyl(dithiocarbamate)]
CAS RN: 10254-57-6
Description: single chemical compound
STRUCTURE Formula: C19H38N2S4
Molecular Weight: 422.7784
SMILES: S=C(N(CCCC)CCCC)SCSC(N(CCCC)CCCC)=S
Note:


Computational Toxicology Research Program




Chemical Name: Stannane, tetrachloro-
IUPAC Name: tetrachlorostannane
CAS RN: 7646-78-8
Description: single chemical compound
STRUCTURE Formula: Cl4Sn
Molecular Weight: 260.522
SMILES: Cl[Sn](Cl)(Cl)Cl
Note:


Chemical Name: Hydrochloric acid
IUPAC Name: hydrogen chloride
CAS RN: 7647-01-0
Description: single chemical compound
STRUCTURE Formula: HCl
Molecular Weight: 36.4609
SMILES: Cl
Note:


Chemical Name: Phosphoric acid
IUPAC Name: phosphoric acid
CAS RN: 7664-38-2
Description: single chemical compound
STRUCTURE Formula: H3O4P
Molecular Weight: 97.9952
SMILES: OP(O)(=O)O
Note:


Chemical Name: Ammonia
IUPAC Name: Ammonia
CAS RN: 7664-41-7
Description: single chemical compound
STRUCTURE Formula: H3N
Molecular Weight: 17.0305
SMILES: N
Note:


Chemical Name: Sulfuric acid
IUPAC Name: sulfuric acid
CAS RN: 7664-93-9
Description: single chemical compound
STRUCTURE Formula: H2O4S
Molecular Weight: 98.0785
SMILES: O=S(O)(O)=O
Note:


Chemical Name: Disulfurous acid, disodium salt
IUPAC Name: disodium disulfite
CAS RN: 7681-57-4
Description: single chemical compound
STRUCTURE Formula: Na2O5S2
Molecular Weight: 190.1065
SMILES: [O-]S(OS([O-])=O)=O.[Na+].[Na+]
Note:


Chemical Name: Nitric acid
IUPAC Name: nitric acid
CAS RN: 7697-37-2
Description: single chemical compound
STRUCTURE Formula: HNO3
Molecular Weight: 63.0128
SMILES: [O-][N+](O)=O
Note:


Chemical Name: Iron chloride
IUPAC Name: iron(3+) trichloride
CAS RN: 7705-08-0
Description: single chemical compound
STRUCTURE Formula: Cl3Fe
Molecular Weight: 162.204
SMILES: .[Cl-].[Fe+3].[Cl-].[Cl-]
Note:


Chemical Name: Phosphorous trichloride
IUPAC Name: phosphorous trichloride
CAS RN: 7719-12-2
Description: single chemical compound
STRUCTURE Formula: Cl3P
Molecular Weight: 137.3328
SMILES: ClP(Cl)Cl
Note:


Chemical Name: Sulfuric acid, iron(2+) salt
IUPAC Name: iron(2+) sulfate
CAS RN: 7720-78-7
Description: single chemical compound
STRUCTURE Formula: FeO4S
Molecular Weight: 151.9076
SMILES: O=S([O-])([O-])=O.[Fe+2]
Note:


Chemical Name: Phosphoric acid, monoammonium salt
IUPAC Name: ammonium dihydrogen phosphate
CAS RN: 7722-76-1
Description: single chemical compound
STRUCTURE Formula: H6NO4P
Molecular Weight: 115.0257
SMILES: O=P(O)(O)[O-].[NH4+]
Note:


Chemical Name: Peroxydisulfuric acid, dipotassium salt
IUPAC Name: dipotassium [(sulfonatoperoxy)sulfonyl]oxidanide
CAS RN: 7727-21-1
Description: single chemical compound
STRUCTURE Formula: K2O8S2
Molecular Weight: 270.3218
SMILES: [O-]S(OOS([O-])(=O)=O)(=O)=O.[K+].[K+]
Note:


Chemical Name: Peroxydisulfuric acid, diammonium salt
IUPAC Name: diammonium [(sulfonatoperoxy)sulfonyl]oxidanide
CAS RN: 7727-54-0
Description: single chemical compound
STRUCTURE Formula: H8N2O8S2
Molecular Weight: 228.2021
SMILES: [O-]S(OOS([O-])(=O)=O)(=O)=O.[NH4+].[NH4+]
Note:


Chemical Name: Nitric acid potassium salt
IUPAC Name: potassium nitrate
CAS RN: 7757-79-1
Description: single chemical compound
STRUCTURE Formula: KNO3
Molecular Weight: 101.1032
SMILES: [O-][N+]([O-])=O.[K+]
Note:


Chemical Name: Sulfuric acid disodium salt
IUPAC Name: disodium sulfate
CAS RN: 7757-82-6
Description: single chemical compound
STRUCTURE Formula: Na2O4S
Molecular Weight: 142.0421
SMILES: O=S(=O)([O-])[O-].[Na+].[Na+]
Note:


Chemical Name: Chlorous acid, sodium salt
IUPAC Name: sodium chlorite
CAS RN: 7758-19-2
Description: single chemical compound
STRUCTURE Formula: ClNaO2
Molecular Weight: 90.4416
SMILES: [Na+].[O-]Cl=O
Note:


Chemical Name: Iron chloride
IUPAC Name: iron(2+) dichloride
CAS RN: 7758-94-3
Description: single chemical compound
STRUCTURE Formula: Cl2Fe
Molecular Weight: 126.751
SMILES: [Fe+2].[Cl-].[Cl-]
Note:


Chemical Name: Chloric acid, sodium salt
IUPAC Name: sodium chlorate
CAS RN: 7775-09-9
Description: single chemical compound
STRUCTURE Formula: ClNaO3
Molecular Weight: 106.441
SMILES: Cl(=O)(=O)[O-].[Na+]
Note:


Chemical Name: Dithionous acid, disodium salt
IUPAC Name: disodium dithionite
CAS RN: 7775-14-6
Description: single chemical compound
STRUCTURE Formula: Na2O4S2
Molecular Weight: 174.1071
SMILES: O=S([O-])S([O-])=O.[Na+].[Na+]
Note:


Chemical Name: Peroxydisulfuric acid, disodium salt
IUPAC Name: disodium [(sulfonatoperoxy)sulfonyl]oxidanide
CAS RN: 7775-27-1
Description: single chemical compound
STRUCTURE Formula: Na2O8S2
Molecular Weight: 238.1047
SMILES: [O-]S(OOS([O-])(=O)=O)(=O)=O.[Na+].[Na+]
Note:


Computational Toxicology Research Program




Chemical Name: 1-Tetradecanamine, N,N-dimethyl-, N-oxide
IUPAC Name: dimethyl(tetradecyl)amine oxide
CAS RN: 3332-27-2
Description: single chemical compound
STRUCTURE Formula: C16H35NO
Molecular Weight: 257.4552
SMILES: [O-][N+](C)(C)CCCCCCCCCCCCCC
Note:


Chemical Name: 1-Hexanol, 3,5,5-trimethyl-
IUPAC Name: 3,5,5-trimethylhexan-1-ol
CAS RN: 3452-97-9
Description: single chemical compound
STRUCTURE Formula: C9H20O
Molecular Weight: 144.2545
SMILES: OCCC(C)CC(C)(C)C
Note:


Chemical Name: Stannane, dichlorodioctyl-
IUPAC Name: dichloro(dioctyl)stannane
CAS RN: 3542-36-7
Description: single chemical compound
STRUCTURE Formula: C16H34Cl2Sn
Molecular Weight: 416.0572
SMILES: Cl[Sn](CCCCCCCC)(CCCCCCCC)Cl
Note:


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, tetrasodium salt
IUPAC Name: tetrasodium (1-hydroxyethane-1,1-diyl)bis(phosphonate)
CAS RN: 3794-83-0
Description: single chemical compound
STRUCTURE Formula: C2H4Na4O7P2
Molecular Weight: 293.9556
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)[O-].[Na+].[Na+].[Na+].[Na+]
Note: parent [2809-21-4]


Chemical Name: disodium tetrahydrogen [nitrilotris(methylene)]trisphosphonate
IUPAC Name: disodium {[(phosphonomethyl)imino]bis(methylene)}bis[hydrogen (phosphonate)]
CAS RN: 4105-01-5
Description: single chemical compound
STRUCTURE Formula: C3H10NNa2O9P3
Molecular Weight: 343.0136
SMILES: O=P(O)(CN(CP(O)([O-])=O)CP(O)([O-])=O)O.[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: 1-Propanol, 2-phenoxy-
IUPAC Name: 2-phenoxypropan-1-ol
CAS RN: 4169-04-4
Description: single chemical compound
STRUCTURE Formula: C9H12O2
Molecular Weight: 152.1904
SMILES: OCC(OC1=CC=CC=C1)C
Note:


Chemical Name: Octadecanoic acid, lithium salt
IUPAC Name: lithium stearate
CAS RN: 4485-12-5
Description: single chemical compound
STRUCTURE Formula: C18H35LiO2
Molecular Weight: 290.4103
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.[Li+]
Note: parent [57-11-4]


Chemical Name: Docosanoic acid, lithium salt
IUPAC Name: lithium docosanoate
CAS RN: 4499-91-6
Description: single chemical compound
STRUCTURE Formula: C22H43LiO2
Molecular Weight: 346.5166
SMILES: O=C([O-])CCCCCCCCCCCCCCCCCCCCC.[Li+]
Note: parent [112-85-6]


Chemical Name: Nitric acid ammonium salt
IUPAC Name: ammonium nitrate
CAS RN: 6484-52-2
Description: single chemical compound
STRUCTURE Formula: H4N2O3
Molecular Weight: 80.0434
SMILES: [O-][N+]([O-])=O.[NH4+]
Note:


Chemical Name: Silicic acid (H2SiO3), disodium salt
IUPAC Name: disodium oxosilanediolate
CAS RN: 6834-92-0
Description: single chemical compound
STRUCTURE Formula: Na2O3Si
Molecular Weight: 122.0632
SMILES: O=[Si]([O-])[O-].[Na+].[Na+]
Note:


Chemical Name: Cyclohexanamine, 4,4'-methylenebis[2-methyl-
IUPAC Name: 4,4'-methylenebis(2-methylcyclohexanamine)
CAS RN: 6864-37-5
Description: single chemical compound
STRUCTURE Formula: C15H30N2
Molecular Weight: 238.4121
SMILES: NC1C(C)CC(CC2CC(C)C(N)CC2)CC1
Note:


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, disodium salt
IUPAC Name: disodium (1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]
CAS RN: 7414-83-7
Description: single chemical compound
STRUCTURE Formula: C2H6Na2O7P2
Molecular Weight: 249.9919
SMILES: O=P([O-])(C(O)(C)P(O)([O-])=O)O.[Na+].[Na+]
Note: parent [2809-21-4]


Chemical Name: Sulfur dioxide
IUPAC Name: oxosulfane oxide
CAS RN: 7446-09-5
Description: single chemical compound
STRUCTURE Formula: O2S
Molecular Weight: 64.0638
SMILES: O=S=O
Note:


Chemical Name: Sulfur trioxide
IUPAC Name: oxosulfane dioxide
CAS RN: 7446-11-9
Description: single chemical compound
STRUCTURE Formula: O3S
Molecular Weight: 80.0632
SMILES: O=S(=O)=O
Note:


Chemical Name: Aluminum chloride (AlCl3)
IUPAC Name: aluminum trichloride
CAS RN: 7446-70-0
Description: single chemical compound
STRUCTURE Formula: AlCl3
Molecular Weight: 133.3405
SMILES: Cl[Al](Cl)Cl
Note:


Chemical Name: Potassium chloride (KCl)
IUPAC Name: potassium chloride
CAS RN: 7447-40-7
Description: single chemical compound
STRUCTURE Formula: ClK
Molecular Weight: 74.5513
SMILES: .[K+].[Cl-]
Note:


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, trisodium salt
IUPAC Name: trisodium [nitrilotris(methylene)]tris[hydrogen (phosphonate)]
CAS RN: 7611-50-9
Description: single chemical compound
STRUCTURE Formula: C3H9NNa3O9P3
Molecular Weight: 364.9955
SMILES: O=P([O-])(CN(CP([O-])(O)=O)CP([O-])(O)=O)O.[Na+].[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: Silica
IUPAC Name: dioxosilane
CAS RN: 7631-86-9
Description: single chemical compound
STRUCTURE Formula: O2Si
Molecular Weight: 60.0843
SMILES: O=[Si]=O
Note:


Chemical Name: Nitrous acid, sodium salt
IUPAC Name: sodium nitrite
CAS RN: 7632-00-0
Description: single chemical compound
STRUCTURE Formula: NNaO2
Molecular Weight: 68.9953
SMILES: O=N[O-].[Na+]
Note:


Computational Toxicology Research Program




Chemical Name: Silicic acid, aluminum sodium salt
IUPAC Name: Sodium aluminum silicate
CAS RN: 1344-00-9
Description: single chemical compound
STRUCTURE Formula: AlNaO6Si2
Molecular Weight: 202.1387
SMILES: O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Na+]
Note:


Chemical Name: Silicic acid, sodium salt
IUPAC Name: sodium hydroxy(oxo)silanolate
CAS RN: 1344-09-8
Description: single chemical compound
STRUCTURE Formula: HNaO3Si
Molecular Weight: 100.0814
SMILES: O=[Si](O)[O-].[Na+]
Note:


Chemical Name: Silicic acid, calcium salt
IUPAC Name: calcium silicate
CAS RN: 1344-95-2
Description: single chemical compound
STRUCTURE Formula: CaO3Si
Molecular Weight: 116.1617
SMILES: O=[Si]([O-])[O-].[Ca+2]
Note:


Chemical Name: 1,3-Benzenedimethanamine
IUPAC Name: 1,3-phenylenedimethanamine
CAS RN: 1477-55-0
Description: single chemical compound
STRUCTURE Formula: C8H12N2
Molecular Weight: 136.1943
SMILES: NCC1=CC=CC(CN)=C1
Note:


Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-
IUPAC Name: 5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 1490-04-6
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2674
SMILES: OC(CC(C1)C)C(C1)C(C)C
Note: mixture of stereoisomers, structure shown without stereochem


Chemical Name: Carbonic acid, strontium salt (1:1)
IUPAC Name: strontium carbonate
CAS RN: 1633-05-2
Description: single chemical compound
STRUCTURE Formula: CO3Sr
Molecular Weight: 147.6289
SMILES: O=C([O-])[O-].[Sr+2]
Note:


Chemical Name: 2-Propenoic acid, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl acrylate
CAS RN: 1663-39-4
Description: single chemical compound
STRUCTURE Formula: C7H12O2
Molecular Weight: 128.169
SMILES: O=C(OC(C)(C)C)C=C
Note:


Chemical Name: Thiocyanic acid, ammonium salt
IUPAC Name: ammonium thiocyanate
CAS RN: 1762-95-4
Description: single chemical compound
STRUCTURE Formula: CH4N2S
Molecular Weight: 76.1209
SMILES: N#C[S-].[NH4+]
Note: parent [463-56-9]


Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-
IUPAC Name: (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 2216-51-5
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2652
SMILES: C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C
Note: stereochem


Chemical Name: 4-Piperidinol, 2,2,6,6-tetramethyl-
IUPAC Name: 2,2,6,6-tetramethylpiperidin-4-ol
CAS RN: 2403-88-5
Description: single chemical compound
STRUCTURE Formula: C9H19NO
Molecular Weight: 157.2533
SMILES: OC1CC(C)(C)NC(C)(C)C1
Note:


Chemical Name: Sulfur fluoride (SF6), (OC-6-11)-
IUPAC Name: hexafluoro-l6-sulfane
CAS RN: 2551-62-4
Description: single chemical compound
STRUCTURE Formula: F6S
Molecular Weight: 146.0554
SMILES: FS(F)(F)(F)(F)F
Note:


Chemical Name: Stannane, chlorotrioctyl-
IUPAC Name: chloro(trioctyl)stannane
CAS RN: 2587-76-0
Description: single chemical compound
STRUCTURE Formula: C24H51ClSn
Molecular Weight: 493.8247
SMILES: Cl[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC
Note:


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, trisodium salt
IUPAC Name: trisodium [1-hydroxy-1-(hydroxyphosphinato)ethyl]phosphonate
CAS RN: 2666-14-0
Description: single chemical compound
STRUCTURE Formula: C2H5Na3O7P2
Molecular Weight: 271.9737
SMILES: O=P([O-])(C(O)(C)P([O-])([O-])=O)O.[Na+].[Na+].[Na+]
Note: parent [2809-21-4]


Chemical Name: Stannane, trichlorooctyl-
IUPAC Name: trichloro(octyl)stannane
CAS RN: 3091-25-6
Description: single chemical compound
STRUCTURE Formula: C8H17Cl3Sn
Molecular Weight: 338.2896
SMILES: Cl[Sn](Cl)(CCCCCCCC)Cl
Note:


Computational Toxicology Research Program




Chemical Name: Silicic acid, potassium salt
IUPAC Name: potassium hydroxy(oxo)silanolate
CAS RN: 1312-76-1
Description: single chemical compound
STRUCTURE Formula: HKO3Si
Molecular Weight: 116.1899
SMILES: O=[Si](O)[O-].[K+]
Note:


Chemical Name: Sodium sulfide (Na2S)
IUPAC Name: disodium sulfide
CAS RN: 1313-82-2
Description: single chemical compound
STRUCTURE Formula: Na2S
Molecular Weight: 78.0445
SMILES: [Na]S[Na]
Note:


Chemical Name: Lead oxide (Pb3O4)
IUPAC Name: lead (II,III) oxide
CAS RN: 1314-41-6
Description: single chemical compound
STRUCTURE Formula: O4Pb3
Molecular Weight: 685.5976
SMILES: [Pb]1(O2)O[Pb]O[Pb]2O1
Note:


Chemical Name: Lead oxide (PbO)
IUPAC Name: lead(II)oxide
CAS RN: 1317-36-8
Description: single chemical compound
STRUCTURE Formula: OPb
Molecular Weight: 223.1994
SMILES: O=[Pb]
Note:


Chemical Name: Iron oxide (Fe3O4)
IUPAC Name: iron(II,III) oxide
CAS RN: 1317-61-9
Description: single chemical compound
STRUCTURE Formula: Fe3O4
Molecular Weight: 231.5326
SMILES: [Fe]12O[Fe](O[Fe]O2)O1
Note:


Chemical Name: Zeolites
IUPAC Name:
CAS RN: 1318-02-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Lead, bis[carbonato(2-)]dihydroxytri-
IUPAC Name: trilead bis(carbonate) dihydroxide
CAS RN: 1319-46-6
Description: single chemical compound
STRUCTURE Formula: C2H2O8Pb3
Molecular Weight: 775.6325
SMILES: O=C([O-])[O-].O=C([O-])[O-].[Pb+2].[Pb+2].[Pb+2].[OH-].[OH-]
Note:


Chemical Name: Benzenesulfonic acid, decyl-, sodium salt
IUPAC Name: sodium 4-(1-ethyloctyl)benzenesulfonate
CAS RN: 1322-98-1
Description: mixture or formulation
STRUCTURE Formula: C16H25NaO3S
Molecular Weight: 320.4227
SMILES: O=S(C1=CC=C(C(CCCCCCC)CC)C=C1)([O-])=O.[Na+]
Note: mixture benzenesulfonate salts with the decyl chain attached at the 2-,3-,or 4- position; structure shown 3-


Chemical Name: Hydrogen
IUPAC Name: hydrogen
CAS RN: 1333-74-0
Description: single chemical compound
STRUCTURE Formula: H2
Molecular Weight: 2.0159
SMILES: [HH]
Note:


Chemical Name: Ammonium hydroxide ((NH4)(OH))
IUPAC Name: ammonium hydroxide
CAS RN: 1336-21-6
Description: single chemical compound
STRUCTURE Formula: H5NO
Molecular Weight: 35.0458
SMILES: [N+].[O-]
Note:


Chemical Name: Ammonium fluoride ((NH4)(HF2))
IUPAC Name: ammonium fluoride hydrofluoride
CAS RN: 1341-49-7
Description: single chemical compound
STRUCTURE Formula: H5F2N
Molecular Weight: 57.0432
SMILES: F.[NH4+].[F-]
Note:


Computational Toxicology Research Program




Chemical Name: 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
IUPAC Name: 3,7,11,15-Tetramethylhexadec-1-en-3-ol
CAS RN: 505-32-8
Description: single chemical compound
STRUCTURE Formula: C20H40O
Molecular Weight: 296.531
SMILES: CC(C)CCC[CH](C)CCC[CH](C)CCC[C](C)(O)C=C
Note:


Chemical Name: Carbonic acid, barium salt (1:1)
IUPAC Name: barium carbonate
CAS RN: 513-77-9
Description: single chemical compound
STRUCTURE Formula: CBaO3
Molecular Weight: 197.3359
SMILES: O=C([O-])[O-].[Ba+2]
Note: parent [463-79-6]


Chemical Name: Formic acid, ammonium salt
IUPAC Name: ammonium formate
CAS RN: 540-69-2
Description: single chemical compound
STRUCTURE Formula: CH5NO2
Molecular Weight: 63.0559
SMILES: O=C[O-].[NH4+]
Note: parent [64-18-6]


Chemical Name: Thiocyanic acid, sodium salt
IUPAC Name: sodium thiocyanate
CAS RN: 540-72-7
Description: single chemical compound
STRUCTURE Formula: CNNaS
Molecular Weight: 81.0722
SMILES: C([S-])#N.[Na+]
Note: parent [463-56-9]


Chemical Name: Formic acid, potassium salt
IUPAC Name: potassium formate
CAS RN: 590-29-4
Description: single chemical compound
STRUCTURE Formula: CHKO2
Molecular Weight: 84.1157
SMILES: O=C[O-].[K+]
Note: parent [64-18-6]


Chemical Name: Methanol, potassium salt
IUPAC Name: potassium methanolate
CAS RN: 865-33-8
Description: single chemical compound
STRUCTURE Formula: CH3KO
Molecular Weight: 70.1322
SMILES: [O-]C.[K+]
Note: parent [67-56-1]


Chemical Name: Stannane, dioctyloxo-
IUPAC Name: dioctyl(oxo)stannane
CAS RN: 870-08-6
Description: single chemical compound
STRUCTURE Formula: C16H34OSn
Molecular Weight: 361.1506
SMILES: O=[Sn](CCCCCCCC)CCCCCCCC
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-, 2-hydroxypropyl ester
IUPAC Name: 2-hydroxypropyl 2-methylacrylate
CAS RN: 923-26-2
Description: single chemical compound
STRUCTURE Formula: C7H12O3
Molecular Weight: 144.1684
SMILES: O=C(OCC(O)C)C(C)=C
Note:


Chemical Name: Octadecanoic acid, lead(2+) salt
IUPAC Name: lead(2+) dioctadecanoate
CAS RN: 1072-35-1
Description: single chemical compound
STRUCTURE Formula: C36H70O4Pb
Molecular Weight: 774.1386
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.O=C([O-])CCCCCCCCCCCCCCCCC.[PbH+2]
Note:


Chemical Name: Calcium oxide (CaO)
IUPAC Name: calcium oxide
CAS RN: 1305-78-8
Description: single chemical compound
STRUCTURE Formula: CaO
Molecular Weight: 56.0774
SMILES: [Ca]=O
Note:


Chemical Name: Iron oxide (Fe2O3)
IUPAC Name: iron (III) oxide
CAS RN: 1309-37-1
Description: single chemical compound
STRUCTURE Formula: Fe2O3
Molecular Weight: 159.6882
SMILES: [Fe]12O[Fe](O2)O1
Note:


Chemical Name: Potassium hydroxide (K(OH))
IUPAC Name: potassium hydroxide
CAS RN: 1310-58-3
Description: single chemical compound
STRUCTURE Formula: HKO
Molecular Weight: 56.1056
SMILES: [K+].[OH-]
Note:


Chemical Name: Sodium hydroxide (Na(OH))
IUPAC Name: sodium hydroxide
CAS RN: 1310-73-2
Description: single chemical compound
STRUCTURE Formula: HNaO
Molecular Weight: 39.9971
SMILES: [OH-].[Na+]
Note:


Computational Toxicology Research Program




Chemical Name: Ethene, ethoxy-
IUPAC Name: ethoxyethene
CAS RN: 109-92-2
Description: single chemical compound
STRUCTURE Formula: C4H8O
Molecular Weight: 72.1057
SMILES: C=COCC
Note:


Chemical Name: 5-Hepten-2-one, 6-methyl-
IUPAC Name: 6-methylhept-5-en-2-one
CAS RN: 110-93-0
Description: single chemical compound
STRUCTURE Formula: C8H14O
Molecular Weight: 126.1962
SMILES: O=C(CC/C=C(C)/C)C
Note:


Chemical Name: Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dibenzoate
IUPAC Name: ethane-1,2-diylbis(oxyethane-2,1-diyl) dibenzoate
CAS RN: 120-56-9
Description: single chemical compound
STRUCTURE Formula: C20H22O6
Molecular Weight: 358.3851
SMILES: O=C(C1=CC=CC=C1)OCCOCCOCCOC(C2=CC=CC=C2)=O
Note:


Chemical Name: Cyclohexene, 1-methyl-4-(1-methylethenyl)-
IUPAC Name: 4-isopropenyl-1-methylcyclohexene
CAS RN: 138-86-3
Description: single chemical compound
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC(C1CC=C(C)CC1)=C
Note: mixture of R,S isomers, structure shown without stereochem


Chemical Name: Sodium cyanide (Na(CN))
IUPAC Name: sodium cyanide
CAS RN: 143-33-9
Description: single chemical compound
STRUCTURE Formula: CNNa
Molecular Weight: 49.0072
SMILES: [Na+].[C-]#N
Note:


Chemical Name: Carbonic acid monosodium salt
IUPAC Name: sodium hydrogen carbonate
CAS RN: 144-55-8
Description: single chemical compound
STRUCTURE Formula: CHNaO3
Molecular Weight: 84.0066
SMILES: C(O)(=O)[O-].[Na+]
Note: parent [298-14-6]


Chemical Name: Potassium cyanide (K(CN))
IUPAC Name: potassium cyanide
CAS RN: 151-50-8
Description: single chemical compound
STRUCTURE Formula: CKN
Molecular Weight: 65.1157
SMILES: [K+].[C-]#N
Note:


Chemical Name: 1H-Imidazole
IUPAC Name: 1H-imidazole
CAS RN: 288-32-4
Description: single chemical compound
STRUCTURE Formula: C3H4N2
Molecular Weight: 68.0773
SMILES: N1=CNC=C1
Note:


Chemical Name: Gluconic acid, monopotassium salt, D-
IUPAC Name: potassium D-gluconate
CAS RN: 299-27-4
Description: single chemical compound
STRUCTURE Formula: C6H11KO7
Molecular Weight: 234.2456
SMILES: [O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O.[K+]
Note: stereochem, parent [526-95-4]


Chemical Name: Gluconic acid, calcium salt, D-
IUPAC Name: calcium bis(D-gluconate)
CAS RN: 299-28-5
Description: single chemical compound
STRUCTURE Formula: C12H22CaO14
Molecular Weight: 430.3727
SMILES: [O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O.[O-]C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)=O.[Ca+2]
Note: stereochem, parent [526-95-4]


Chemical Name: Thiocyanic acid, potassium salt
IUPAC Name: potassium thiocyanate
CAS RN: 333-20-0
Description: single chemical compound
STRUCTURE Formula: CKNS
Molecular Weight: 97.1807
SMILES: N#C[S-].[K+]
Note:


Chemical Name: Ethane, pentafluoro-
IUPAC Name: 1,1,1,2,2-pentafluoroethane
CAS RN: 354-33-6
Description: single chemical compound
STRUCTURE Formula: C2HF5
Molecular Weight: 120.0214
SMILES: FC(F)C(F)(F)F
Note:


Chemical Name: Carbonic acid disodium salt
IUPAC Name: disodium carbonate
CAS RN: 497-19-8
Description: single chemical compound
STRUCTURE Formula: CNa2O3
Molecular Weight: 105.9884
SMILES: O=C([O-])[O-].[Na+].[Na+]
Note: parent [463-79-6]


Computational Toxicology Research Program




Chemical Name: Glycine, N,N-bis[2-[(carboxymethyl)amino]ethyl]-, potassium salt
IUPAC Name: potassium (bis{2-[(carboxymethyl)amino]ethyl}amino)acetate
CAS RN: 152007-82-4
Description: single chemical compound
STRUCTURE Formula: C10H18KN3O6
Molecular Weight: 315.3647
SMILES: O=C(CN(CCNCC(O)=O)CCNCC(O)=O)[O-].[K+]
Note:


Chemical Name: Benzenesulfonic acid, (tetrapropenyl)-, compd. with 2-propanamine (1:1)
IUPAC Name: 2,3,5,6-tetra-(1E)-prop-1-en-1-ylbenzenesulfonic acid - propan-2-amine (1:1)
CAS RN: 157966-96-6
Description: mixture or formulation
STRUCTURE Formula: C21H31NO3S
Molecular Weight: 377.5407
SMILES: NC(C)C.O=S(C1=C(/C=C/C)C(/C=C/C)=CC(/C=C/C)=C1/C=C/C)(O)=O
Note: mixture of tetrapropylbenzenesulphonates, structure shown 2,3,5,6-


Chemical Name: Hydrocyanic acid
IUPAC Name: hydrocyanic acid
CAS RN: 74-90-8
Description: single chemical compound
STRUCTURE Formula: CHN
Molecular Weight: 27.0253
SMILES: C#N
Note:


Chemical Name: Methane, difluoro-
IUPAC Name: difluoromethane
CAS RN: 75-10-5
Description: single chemical compound
STRUCTURE Formula: CH2F2
Molecular Weight: 52.0234
SMILES: FCF
Note:


Chemical Name: Stannane, dibutylbis[(1-oxododecyl)oxy]-
IUPAC Name: Dibutylbis(1-oxododecyl)oxy)stannane
CAS RN: 77-58-7
Description: single chemical compound
STRUCTURE Formula: C32H64O4Sn
Molecular Weight: 631.5582
SMILES: CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC
Note:


Chemical Name: 1,3,2-Dioxastannepin-4,7-dione, 2,2-dibutyl-
IUPAC Name: 2,2-dibutyl-1,3,2-dioxastannepine-4,7-dione
CAS RN: 78-04-6
Description: single chemical compound
STRUCTURE Formula: C12H20O4Sn
Molecular Weight: 346.9948
SMILES: O=C(C=C1)O[Sn](CCCC)(CCCC)OC1=O
Note:


Chemical Name: 2-Propenamide, 2-methyl-
IUPAC Name: methacrylamide
CAS RN: 79-39-0
Description: single chemical compound
STRUCTURE Formula: C4H7NO
Molecular Weight: 85.1045
SMILES: O=C(N)C(C)=C
Note:


Chemical Name: 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
IUPAC Name: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
CAS RN: 79-77-6
Description: single chemical compound
STRUCTURE Formula: C13H20O
Molecular Weight: 192.2973
SMILES: C1(C)(C)CCCC(C)=C1C=CC(C)=O
Note: stereochem


Chemical Name: Phenol, 4,4'-butylidenebis[2-(1,1-dimethylethyl)-5-methyl-
IUPAC Name: 4,4'-butane-1,1-diylbis(2-tert-butyl-5-methylphenol)
CAS RN: 85-60-9
Description: single chemical compound
STRUCTURE Formula: C26H38O2
Molecular Weight: 382.5787
SMILES: OC1=C(C(C)(C)C)C=C(C(CCC)C2=CC(C(C)(C)C)=C(C=C2C)O)C(C)=C1
Note:


Chemical Name: Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5R)-rel-
IUPAC Name: 5-methyl-2-(1-methylethyl)cyclohexanol
CAS RN: 89-78-1
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2674
SMILES: OC(CC(C1)C)C(C1)C(C)C
Note: retired CASRN [15356-70-4]; racemic mixture of d- [15356-60-2] and l- [2216-51-5]; CASRN [1490-04-6] for mixture of all stereoisomers; absolute stereoconfiguration not known only relative configuration of stereo centers; structure shown without stereochem


Chemical Name: 1,2-Benzenedicarbonitrile
IUPAC Name: phthalonitrile
CAS RN: 91-15-6
Description: single chemical compound
STRUCTURE Formula: C8H4N2
Molecular Weight: 128.1308
SMILES: N#CC1=CC=CC=C1C#N
Note:


Chemical Name: Carbonic acid, diphenyl ester
IUPAC Name: diphenyl carbonate
CAS RN: 102-09-0
Description: single chemical compound
STRUCTURE Formula: C13H10O3
Molecular Weight: 214.2167
SMILES: O=C(OC1=CC=CC=C1)OC2=CC=CC=C2
Note:


Chemical Name: 2-Butenal, 3-methyl-
IUPAC Name: 3-methylbut-2-enal
CAS RN: 107-86-8
Description: single chemical compound
STRUCTURE Formula: C5H8O
Molecular Weight: 84.1164
SMILES: O=C/C=C(C)/C
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester
IUPAC Name: ethane-1,2-diylbis(oxyethane-2,1-diyl) bis(2-methylacrylate)
CAS RN: 109-16-0
Description: single chemical compound
STRUCTURE Formula: C14H22O6
Molecular Weight: 286.3209
SMILES: O=C(C(C)=C)OCCOCCOCCOC(C(C)=C)=O
Note:


Chemical Name: Propane, 1-(ethenyloxy)-2-methyl-
IUPAC Name: 2-methyl-1-(vinyloxy)propane
CAS RN: 109-53-5
Description: single chemical compound
STRUCTURE Formula: C6H12O
Molecular Weight: 100.1589
SMILES: CC(C)COC=C
Note:


Computational Toxicology Research Program




Chemical Name: 1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, dihydroxide
IUPAC Name: N,N,N',N'-tetrabutyl-N,N'-diethylhexane-1,6-diaminium dihydroxide
CAS RN: 111960-92-0
Description: single chemical compound
STRUCTURE Formula: C26H60N2O2
Molecular Weight: 432.7668
SMILES: CC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CC)CCCC.[OH-].[OH-]
Note:


Chemical Name: Cyclohexanemethanol, 4-[(ethenyloxy)methyl]-
IUPAC Name: {4-[(vinyloxy)methyl]cyclohexyl}methanol
CAS RN: 114651-37-5
Description: single chemical compound
STRUCTURE Formula: C10H18O2
Molecular Weight: 170.2487
SMILES: OCC1CCC(COC=C)CC1
Note:


Chemical Name: Thiophene-3-ol, 2,4-dimethyl-
IUPAC Name: 2,4-dimethylthiophene-3-ol
CAS RN: 121144-97-6
Description: single chemical compound
STRUCTURE Formula: C6H8OS
Molecular Weight: 128.1921
SMILES: OC1=C(C)SC=C1C
Note: tautomers


Chemical Name: Formaldehyde, reaction products with calcium hydroxide, methylamine, sulfur and tetrapropylenephenol
IUPAC Name:
CAS RN: 122384-80-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Formaldehyde, reaction products with methylamine and tetrapropylenephenol
IUPAC Name:
CAS RN: 122384-81-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, tetrapropylene-, sulfurized, calcium salts
IUPAC Name:
CAS RN: 122384-85-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Phenol, tetrapropylene-, sulfurized, carbonates, calcium salts, overbased
IUPAC Name:
CAS RN: 122384-87-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C2-3, hydroformylation products, C3-12 fraction
IUPAC Name:
CAS RN: 124945-54-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, (2-bromoethyl)-, ar-bromo derivs.
IUPAC Name: 1,3-dibromo-5-(2-bromoethyl)benzene
CAS RN: 125904-10-1
Description: mixture or formulation
STRUCTURE Formula: C8H7Br3
Molecular Weight: 342.8532
SMILES: BrCCC1=CC(Br)=CC(Br)=C1
Note: mixture of bromobenzenes, structure shown dibromo


Chemical Name: Alkenes, C2-3, hydroformylation products, C6-24 fraction
IUPAC Name:
CAS RN: 125997-22-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Lubricating oils, used, residues
IUPAC Name:
CAS RN: 129893-17-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: L-Aspartic acid, monoammonium salt
IUPAC Name: ammonium (2S)-2-amino-3-carboxypropanoate
CAS RN: 130296-88-7
Description: single chemical compound
STRUCTURE Formula: C4H10N2O4
Molecular Weight: 150.1332
SMILES: O=C([O-])[C@@H](N)CC(O)=O.[NH4+]
Note: stereochem


Chemical Name: Tar acids, C3-4-alkylphenol fraction
IUPAC Name:
CAS RN: 143400-68-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 3-Pentanone, 1,2,4-trichloro-2-methyl-
IUPAC Name: 1,2,4-trichloro-2-methylpentan-3-one
CAS RN: 145556-04-3
Description: single chemical compound
STRUCTURE Formula: C6H9Cl3O
Molecular Weight: 203.4941
SMILES: O=C(C(Cl)C)C(Cl)(C)CCl
Note:


Chemical Name: Benzene, mono-C10-13-alkyl derivs., fractionation bottoms, heavy ends, sulfonated, sodium salts
IUPAC Name:
CAS RN: 148520-82-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C16 .alpha.-, isomerized
IUPAC Name:
CAS RN: 148617-57-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C18 .alpha.-, isomerized
IUPAC Name:
CAS RN: 148617-59-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, 1,2-dimethyl-, polypropene derivs., sulfonated, mixed with sulfonated benzene polypropene derivs., calcium salts
IUPAC Name:
CAS RN: 151183-32-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzene, mono-C12-13-branched alkyl derivs.
IUPAC Name: (7-ethyldecyl)benzene
CAS RN: 151911-57-8
Description: mixture or formulation
STRUCTURE Formula: C18H30
Molecular Weight: 246.4308
SMILES: CCC(CCC)CCCCCCC1=CC=CC=C1
Note: mixture of branched alkylbenzenes, structure shown 7-ethyldecyl


Chemical Name: Benzene, mono-C12-13-branched alkyl derivs., fractionation bottoms
IUPAC Name:
CAS RN: 151911-58-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: 1-Hexanol, 2-ethyl-, manuf. of, by-products from. distn. overheads
IUPAC Name:
CAS RN: 72968-27-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Glycerides, mixed decanoyl and octanoyl
IUPAC Name:
CAS RN: 73398-61-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Amides, palm kernel-oil, N,N-bis(hydroxyethyl)
IUPAC Name:
CAS RN: 73807-15-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 9,10-Anthracenedione, 1,4-diamino-, N,N'-mixed 2-ethylhexyl and Me and pentyl derivs.
IUPAC Name:
CAS RN: 74499-36-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Aldehydes, C9-11
IUPAC Name: decanal
CAS RN: 75718-12-6
Description: mixture or formulation
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2674
SMILES: CCCCCCCCCC=O
Note: mixture of alkyl aldehydes, structure shown C-10 [112-31-2]


Chemical Name: Phosphoric acid, bis(2-chloro-1-methylethyl) 2-chloropropyl ester
IUPAC Name: bis(2-chloro-1-methylethyl) 2-chloropropyl phosphate
CAS RN: 76025-08-6
Description: single chemical compound
STRUCTURE Formula: C9H18Cl3O4P
Molecular Weight: 327.5696
SMILES: O=P(OC(C)CCl)(OC(C)CCl)OCC(Cl)C
Note:


Chemical Name: Benzaldehyde, 5-dodecyl-2-hydroxy-, oxime
IUPAC Name: 5-dodecyl-2-hydroxybenzaldehyde oxime
CAS RN: 77635-32-6
Description: single chemical compound
STRUCTURE Formula: C19H31NO2
Molecular Weight: 305.4549
SMILES: OC1=C(C=C(CCCCCCCCCCCC)C=C1)/C=N/O
Note:


Chemical Name: Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N'-bis(hydroxymethyl)-
IUPAC Name: 1-[1,3-bis(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea
CAS RN: 78491-02-8
Description: single chemical compound
STRUCTURE Formula: C8H14N4O7
Molecular Weight: 278.2194
SMILES: O=C(NCO)N(CO)C1N(CO)C(N(CO)C1=O)=O
Note:


Chemical Name: Fatty acids, linseed-oil, reaction products with 2-amino-2-(hydroxymethyl)-1,3-propanediol and formaldehyde
IUPAC Name:
CAS RN: 80584-99-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1,1'-Biphenyl, butenylated
IUPAC Name: 4-sec-butylbiphenyl
CAS RN: 81846-81-3
Description: mixture or formulation
STRUCTURE Formula: C16H18
Molecular Weight: 210.3141
SMILES: CC(C2=CC=C(C=C2)C1=CC=CC=C1)CC
Note: mixture of sec-butylbiphenyls, structure shown 4-mono-


Chemical Name: Alkenes, C15-20 .alpha.-, mixed with lard oil, vegetable oil residues and vegetable oil residues Me esters, sulfurized, polymd.
IUPAC Name:
CAS RN: 83488-05-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alcohols, C12-14-secondary, ethoxylated
IUPAC Name:
CAS RN: 84133-50-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Amines, polyethylenepoly-, reaction products with succinic anhydride polyisobutenyl derivs.
IUPAC Name:
CAS RN: 84605-20-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 1,2-Benzenedicarboxylic acid, diundecyl ester, branched and linear
IUPAC Name: Diundecyl phthalate
CAS RN: 85507-79-5
Description: mixture or formulation
STRUCTURE Formula: C30H50O4
Molecular Weight: 474.7156
SMILES: O=C(OCCCCCCCCCCC)C1=CC=CC=C1C(OCCCCCCCCCCC)=O
Note: mixture of C-11 isomers, structure shown linear


Chemical Name: 3-Thiophenamine, N-(2-methoxy-1-methylethyl)-2,4-dimethyl-
IUPAC Name: N-(2-methoxy-1-methylethyl)-2,4-dimethylthiophen-3-amine
CAS RN: 87676-07-1
Description: single chemical compound
STRUCTURE Formula: C10H17NOS
Molecular Weight: 199.3131
SMILES: COCC(C)NC1=C(C)SC=C1C
Note:


Chemical Name: Alcohols, C12-15-branched and linear
IUPAC Name: 10-ethyldodecan-1-ol
CAS RN: 90604-40-3
Description: mixture or formulation
STRUCTURE Formula: C14H30O
Molecular Weight: 214.3874
SMILES: OCCCCCCCCCC(CC)CC
Note: mixture of alkyl alcohols, structure shown C-14 branched


Chemical Name: Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-[2-(5-carboxy-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methylethyl]-.omega.-[2-(5-carboxy-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methylethoxy]-
IUPAC Name: 2-(2-{3-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]-2-methylpropoxy}ethyl)-1,3-dioxoisoindoline-5-carboxylic acid
CAS RN: 95823-42-0
Description: macromolecule
STRUCTURE Formula: C25H24N2O8
Molecular Weight: 480.4667
SMILES: O=C2C1=CC(C(O)=O)=CC=C1C(N2CCOCC(C)COCCN(C3=O)C(C4=C3C=CC=C4)=O)=O
Note: mixture of methylpropylene glycol isomers, structure shown 1,3-


Chemical Name: Fats and Glyceridic oils, fish, oxidized, bisulfited, sodium salts
IUPAC Name:
CAS RN: 97488-98-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Copper, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, sulfo [[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]sulfonyl derivs., sodium salts
IUPAC Name:
CAS RN: 97660-43-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Oils, licorice
IUPAC Name:
CAS RN: 97676-23-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: 2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-
IUPAC Name: 4-(dichloroacetyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
CAS RN: 98730-04-2
Description: single chemical compound
STRUCTURE Formula: C11H11Cl2NO2
Molecular Weight: 260.1165
SMILES: O=C(C(Cl)Cl)N1C(C)COC2=C1C=CC=C2
Note:


Chemical Name: Ferrate(1-), [[N,N'-1,3-propanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, ammonium, (OC-6-21)-
IUPAC Name: ammonium iron(3+) {carboxylato[3-(dicarboxylatoamino)propyl]amino}acetate
CAS RN: 111687-36-6
Description: single chemical compound
STRUCTURE Formula: C8H12FeN3O8
Molecular Weight: 334.0412
SMILES: O=C([O-])CN(CCCN(C([O-])=O)C([O-])=O)C([O-])=O.[Fe+3].[NH4+]
Note:


Computational Toxicology Research Program




Chemical Name: Sulfonic acids, C10-18-alkane, Ph esters
IUPAC Name:
CAS RN: 70775-94-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Amides, coco, N-[3-(dimethylamino)propyl], alkylation products with chloroacetic acid, sodium salts
IUPAC Name:
CAS RN: 70851-07-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Hexanedinitrile, hydrogenated, high-boiling fraction, ethoxylated
IUPAC Name:
CAS RN: 70892-54-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[2-[bis(2-aminoethyl)methylammonio]ethyl]-.omega.-hydroxy-, N,N'-di-C14-18 acyl derivs., Me sulfates (salts)
IUPAC Name:
CAS RN: 70914-09-9
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Isononanoic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 7-methyloctanoate
CAS RN: 71566-49-9
Description: mixture or formulation
STRUCTURE Formula: C17H34O2
Molecular Weight: 270.4507
SMILES: O=C(OCC(CC)CCCC)CCCCCC(C)C
Note: mixture of isononyl isomers, structure shown 7-methyloctyl


Chemical Name: Fatty acids, coco, distn. residues
IUPAC Name:
CAS RN: 72379-25-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Grease, sulfurized
IUPAC Name:
CAS RN: 72480-61-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Imidazolium compounds, 2-C13-17-alkyl-1-(2-C14-18 amidoethyl)-4,5-dihydro-3-methyl, Me sulfates
IUPAC Name: 3-methyl-1,2-dipentadecyl-4,5-dihydro-1H-imidazol-3-ium methyl sulfate
CAS RN: 72623-82-6
Description: mixture or formulation
STRUCTURE Formula: C35H72N2O4S
Molecular Weight: 617.0222
SMILES: CCCCCCCCCCCCCCCN1C(CCCCCCCCCCCCCCC)=[N+](C)CC1.O=S([O-])(OC)=O
Note: mixture of alkyl imodazolium compounds, structure shown C-15


Chemical Name: Lubricating oils, petroleum, C15-30, hydrotreated neutral oil-based, contg. solvent deasphalted residual oil
IUPAC Name:
CAS RN: 72623-84-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Imidazolium compounds, 2-(C17 and C17-unsatd. alkyl)-1-[2-(C18 and C18-unsatd. amido)ethyl]-4,5-dihydro-1-methyl, Me sulfates
IUPAC Name: 1,2-diheptadecyl-3-methyl-4,5-dihydro-1H-imidazol-3-ium methyl sulfate
CAS RN: 72749-55-4
Description: mixture or formulation
STRUCTURE Formula: C39H80N2O4S
Molecular Weight: 673.1285
SMILES: C[N+]1=C(CCCCCCCCCCCCCCCCC)N(CCCCCCCCCCCCCCCCC)CC1.O=S([O-])(OC)=O
Note: mixture of alkyl imodazolium compounds, structure shown C-17 satd


Chemical Name: Glycine, N-(C12-22-alkylsulfonyl) derivs., monosodium salts
IUPAC Name: sodium 16-[(carboxymethyl)amino]hexadecane-1-sulfonate
CAS RN: 72828-38-7
Description: mixture or formulation
STRUCTURE Formula: C18H36NNaO5S
Molecular Weight: 401.5369
SMILES: O=C(CNCCCCCCCCCCCCCCCCS(=O)([O-])=O)O.[Na+]
Note: mixture of alkylsulfonates, structure shown C-16


Chemical Name: Fats and Glyceridic oils, vegetable-oil, glyceride and tocopherol fraction
IUPAC Name:
CAS RN: 72869-74-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Glycine, N-(C12-22-alkylsulfonyl) derivs., compds. with triethanolamine (1:1)
IUPAC Name: N-(16-sulfohexadecyl)glycine - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 72906-05-9
Description: mixture or formulation
STRUCTURE Formula: C24H52N2O8S
Molecular Weight: 528.7433
SMILES: O=C(CNCCCCCCCCCCCCCCCCS(=O)(O)=O)O.OCCN(CCO)CCO
Note: mixture of alkylsulfonates, structure shown C-16


Chemical Name: Glycine, N-(naphthenylsulfonyl) derivs., compds. with triethanolamine (1:1)
IUPAC Name:
CAS RN: 72906-08-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: