Computational Toxicology Research Program

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Chemical Name: Benzothiazole, 2-(4-morpholinyldithio)-
IUPAC Name: 2-(morpholin-4-yldithio)-1,3-benzothiazole
CAS RN: 95-32-9
Description: single chemical compound
STRUCTURE Formula: C11H12N2OS3
Molecular Weight: 284.4208
SMILES: C1(SSN3CCOCC3)=NC2=C(C=CC=C2)S1
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Chemical Name: 2-Benzothiazolesulfenamide, N-cyclohexyl-
IUPAC Name: N-(1,3-benzothiazol-2-ylthio)cyclohexanamine
CAS RN: 95-33-0
Description: single chemical compound
STRUCTURE Formula: C13H16N2S2
Molecular Weight: 264.4095
SMILES: N1=C(SNC2CCCCC2)SC3=C1C=CC=C3
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Chemical Name: Benzene, 1,2-dimethyl-
IUPAC Name: 1,2-dimethylbenzene
CAS RN: 95-47-6
Description: single chemical compound
STRUCTURE Formula: C8H10
Molecular Weight: 106.165
SMILES: CC1=C(C)C=CC=C1
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Chemical Name: Phenol, 2-methyl-
IUPAC Name: 2-methylphenol
CAS RN: 95-48-7
Description: single chemical compound
STRUCTURE Formula: C7H8O
Molecular Weight: 108.1378
SMILES: OC1=C(C)C=CC=C1
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Chemical Name: Benzene, 1-chloro-2-methyl-
IUPAC Name: 1-chloro-2-methylbenzene
CAS RN: 95-49-8
Description: single chemical compound
STRUCTURE Formula: C7H7Cl
Molecular Weight: 126.5835
SMILES: Cc1ccccc1Cl
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Chemical Name: Benzene, 1,2-dichloro-
IUPAC Name: 1,2-dichlorobenzene
CAS RN: 95-50-1
Description: single chemical compound
STRUCTURE Formula: C6H4Cl2
Molecular Weight: 147.002
SMILES: ClC1=C(C=CC=C1)Cl
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Chemical Name: Benzenamine, 2-chloro-
IUPAC Name: 2-chloroaniline
CAS RN: 95-51-2
Description: single chemical compound
STRUCTURE Formula: C6H6ClN
Molecular Weight: 127.5715
SMILES: NC1=C(Cl)C=CC=C1
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Chemical Name: Benzenamine, 2-methyl-
IUPAC Name: o-toluidine
CAS RN: 95-53-4
Description: single chemical compound
STRUCTURE Formula: C7H9N
Molecular Weight: 107.1531
SMILES: Nc(c(ccc1)C)c1
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Chemical Name: 1,2-Benzenediamine
IUPAC Name: benzene-1,2-diamine
CAS RN: 95-54-5
Description: single chemical compound
STRUCTURE Formula: C6H8N2
Molecular Weight: 108.1411
SMILES: Nc(c(N)ccc1)c1
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Chemical Name: Phenol, 2-amino-
IUPAC Name: 2-aminophenol
CAS RN: 95-55-6
Description: single chemical compound
STRUCTURE Formula: C6H7NO
Molecular Weight: 109.1259
SMILES: Oc(c(N)ccc1)c1
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Chemical Name: Benzene, 1,2,4-trimethyl-
IUPAC Name: 1,2,4-trimethylbenzene
CAS RN: 95-63-6
Description: single chemical compound
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: CC1=C(C=CC(=C1)C)C
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Chemical Name: Phenol, 3,4-dimethyl-
IUPAC Name: 3,4-dimethylphenol
CAS RN: 95-65-8
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: OC1=CC(C)=C(C)C=C1
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Chemical Name: Benzenamine, 3-chloro-4-methyl-
IUPAC Name: 3-chloro-4-methylaniline
CAS RN: 95-74-9
Description: single chemical compound
STRUCTURE Formula: C7H8ClN
Molecular Weight: 141.5981
SMILES: ClC1=C(C=CC(=C1)N)C
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Chemical Name: Benzenamine, 3,4-dichloro-
IUPAC Name: 3,4-dichloroaniline
CAS RN: 95-76-1
Description: single chemical compound
STRUCTURE Formula: C6H5Cl2N
Molecular Weight: 162.0166
SMILES: NC1=CC(Cl)=C(Cl)C=C1
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Chemical Name: 1,3-Benzenediamine, 4-methyl-
IUPAC Name: 4-methylbenzene-1,3-diamine
CAS RN: 95-80-7
Description: single chemical compound
STRUCTURE Formula: C7H10N2
Molecular Weight: 122.1677
SMILES: NC1=C(C=CC(=C1)N)C
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