Computational Toxicology Research Program

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Chemical Name: Ethanol, 2-mercapto-
IUPAC Name: 2-mercaptoethanol
CAS RN: 60-24-2
Description: single chemical compound
STRUCTURE Formula: C2H6OS
Molecular Weight: 78.1334
SMILES: OCCS
Note:

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Chemical Name: Ethane, 1,1'-oxybis-
IUPAC Name: 1,1'-oxydiethane
CAS RN: 60-29-7
Description: single chemical compound
STRUCTURE Formula: C4H10O
Molecular Weight: 74.1216
SMILES: O(CC)CC
Note:

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Chemical Name: 9,12-Octadecadienoic acid (9Z,12Z)-
IUPAC Name: (9Z,12Z)-octadeca-9,12-dienoic acid
CAS RN: 60-33-3
Description: single chemical compound
STRUCTURE Formula: C18H32O2
Molecular Weight: 280.4455
SMILES: O=C(O)CCCCCCCC=C/CC=C/CCCCC
Note: stereochem

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Chemical Name: Benzoic acid, 4-nitro-
IUPAC Name: 4-nitrobenzoic acid
CAS RN: 62-23-7
Description: single chemical compound
STRUCTURE Formula: C7H5NO4
Molecular Weight: 167.1189
SMILES: OC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
Note:

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Chemical Name: Benzenamine
IUPAC Name: aniline
CAS RN: 62-53-3
Description: single chemical compound
STRUCTURE Formula: C6H7N
Molecular Weight: 93.1265
SMILES: NC1=CC=CC=C1
Note:

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Chemical Name: Acetic acid, calcium salt
IUPAC Name: calcium diacetate
CAS RN: 62-54-4
Description: single chemical compound
STRUCTURE Formula: C4H6CaO4
Molecular Weight: 158.166
SMILES: CC(=O)[O-].[O-]C(=O)C.[Ca+2]
Note: parent [64-19-7]

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Chemical Name: Thiourea
IUPAC Name: thiourea
CAS RN: 62-56-6
Description: single chemical compound
STRUCTURE Formula: CH4N2S
Molecular Weight: 76.1209
SMILES: NC(=S)N
Note:

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Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt
IUPAC Name: tetrasodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 64-02-8
Description: single chemical compound
STRUCTURE Formula: C10H12N2Na4O8
Molecular Weight: 380.17
SMILES: [O-]C(CN(CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O)=O.[Na+].[Na+].[Na+].[Na+]
Note: parent [60-00-4]

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Chemical Name: Ethanol
IUPAC Name: ethanol
CAS RN: 64-17-5
Description: single chemical compound
STRUCTURE Formula: C2H6O
Molecular Weight: 46.0684
SMILES: CCO
Note:

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Chemical Name: Formic acid
IUPAC Name: formic acid
CAS RN: 64-18-6
Description: single chemical compound
STRUCTURE Formula: CH2O2
Molecular Weight: 46.0254
SMILES: OC=O
Note:

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