Computational Toxicology Research Program

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Chemical Name: 4,7-Methano-1H-indene, 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-
IUPAC Name: 4,5,6,7,8,8-hexachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
CAS RN: 3734-48-3
Description: single chemical compound
STRUCTURE Formula: C10H6Cl6
Molecular Weight: 338.8726
SMILES: ClC2(C(Cl)3Cl)C1C=CCC1C3(Cl)C(Cl)=C2Cl
Note:

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Chemical Name: Benzene, 1,3-bis(1-methylethenyl)-
IUPAC Name: 1,3-diisopropenylbenzene
CAS RN: 3748-13-8
Description: single chemical compound
STRUCTURE Formula: C12H14
Molecular Weight: 158.2396
SMILES: CC(C1=CC(C(C)=C)=CC=C1)=C
Note:

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Chemical Name: Phenol, 2,4-dichloro-, sodium salt
IUPAC Name: sodium 2,4-dichlorophenolate
CAS RN: 3757-76-4
Description: single chemical compound
STRUCTURE Formula: C6H3Cl2NaO
Molecular Weight: 184.9832
SMILES: [O-]C1=CC=C(Cl)C=C1Cl.[Na+]
Note: parent [120-83-2]

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Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-
IUPAC Name: 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CAS RN: 3779-63-3
Description: single chemical compound
STRUCTURE Formula: C24H36N6O6
Molecular Weight: 504.5792
SMILES: O=C(N(CCCCCCN=C=O)C(N1CCCCCCN=C=O)=O)N(CCCCCCN=C=O)C1=O
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Chemical Name: 2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane, 3,9-bis(octadecyloxy)-
IUPAC Name: 3,9-bis(octadecyloxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CAS RN: 3806-34-6
Description: single chemical compound
STRUCTURE Formula: C41H82O6P2
Molecular Weight: 733.0337
SMILES: CCCCCCCCCCCCCCCCCCOP1OCC2(COP(OCCCCCCCCCCCCCCCCCC)OC2)CO1
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Chemical Name: Acetic acid, chloro-, sodium salt
IUPAC Name: sodium chloroacetate
CAS RN: 3926-62-3
Description: single chemical compound
STRUCTURE Formula: C2H2ClNaO2
Molecular Weight: 116.4789
SMILES: O=C(CCl)[O-].[Na+]
Note: parent [79-11-8]

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Chemical Name: 1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, sodium salt
IUPAC Name: sodium 3,5-bis(methoxycarbonyl)benzenesulfonate
CAS RN: 3965-55-7
Description: single chemical compound
STRUCTURE Formula: C10H9NaO7S
Molecular Weight: 296.229
SMILES: O=S(C1=CC(C(OC)=O)=CC(C(OC)=O)=C1)([O-])=O.[Na+]
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Chemical Name: 1-Octadecanol, aluminum salt
IUPAC Name: aluminum trioctadecan-1-olate
CAS RN: 3985-81-7
Description: single chemical compound
STRUCTURE Formula: C54H111AlO3
Molecular Weight: 835.4389
SMILES: [O-]CCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCC.[Al+3]
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Chemical Name: 1-Butanol, potassium salt
IUPAC Name: potassium butan-1-olate
CAS RN: 3999-70-0
Description: single chemical compound
STRUCTURE Formula: C4H9KO
Molecular Weight: 112.212
SMILES: [O-]CCCC.[K+]
Note: parent [71-36-3],

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