Computational Toxicology Research Program

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Chemical Name: Benzene, chloro-
IUPAC Name: chlorobenzene
CAS RN: 108-90-7
Description: single chemical compound
STRUCTURE Formula: C6H5Cl
Molecular Weight: 112.5569
SMILES: ClC1=CC=CC=C1
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Chemical Name: Cyclohexanamine
IUPAC Name: cyclohexanamine
CAS RN: 108-91-8
Description: single chemical compound
STRUCTURE Formula: C6H13N
Molecular Weight: 99.1741
SMILES: NC1CCCCC1
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Chemical Name: Cyclohexanol
IUPAC Name: cyclohexanol
CAS RN: 108-93-0
Description: single chemical compound
STRUCTURE Formula: C6H12O
Molecular Weight: 100.1589
SMILES: C1CCCCC1O
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Chemical Name: Cyclohexanone
IUPAC Name: cyclohexanone
CAS RN: 108-94-1
Description: single chemical compound
STRUCTURE Formula: C6H10O
Molecular Weight: 98.143
SMILES: O=C1CCCCC1
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Chemical Name: Phenol
IUPAC Name: phenol
CAS RN: 108-95-2
Description: single chemical compound
STRUCTURE Formula: C6H6O
Molecular Weight: 94.1112
SMILES: OC1=CC=CC=C1
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Chemical Name: Benzenethiol
IUPAC Name: benzenethiol
CAS RN: 108-98-5
Description: single chemical compound
STRUCTURE Formula: C6H6S
Molecular Weight: 110.1768
SMILES: SC1=CC=CC=C1
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Chemical Name: Pyridine, 3-methyl-
IUPAC Name: 3-methylpyridine
CAS RN: 108-99-6
Description: single chemical compound
STRUCTURE Formula: C6H7N
Molecular Weight: 93.1265
SMILES: N1=CC(C)=CC=C1
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Chemical Name: Pyridine, 2-methyl-
IUPAC Name: 2-methylpyridine
CAS RN: 109-06-8
Description: single chemical compound
STRUCTURE Formula: C6H7N
Molecular Weight: 93.1265
SMILES: N1=C(C)C=CC=C1
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Chemical Name: Pyridine, 2-chloro-
IUPAC Name: 2-chloropyridine
CAS RN: 109-09-1
Description: single chemical compound
STRUCTURE Formula: C5H4ClN
Molecular Weight: 113.545
SMILES: n(c(ccc1)Cl)c1
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Chemical Name: Pentanoic acid
IUPAC Name: pentanoic acid
CAS RN: 109-52-4
Description: single chemical compound
STRUCTURE Formula: C5H10O2
Molecular Weight: 102.1317
SMILES: OC(CCCC)=O
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Chemical Name: 1,3-Propanediamine, N,N-dimethyl-
IUPAC Name: N,N-dimethylpropane-1,3-diamine
CAS RN: 109-55-7
Description: single chemical compound
STRUCTURE Formula: C5H14N2
Molecular Weight: 102.1781
SMILES: N(CCCN)(C)C
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Chemical Name: Acetic acid, propyl ester
IUPAC Name: propyl acetate
CAS RN: 109-60-4
Description: single chemical compound
STRUCTURE Formula: C5H10O2
Molecular Weight: 102.1317
SMILES: CC(=O)OCCC
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Chemical Name: Pentane
IUPAC Name: pentane
CAS RN: 109-66-0
Description: single chemical compound
STRUCTURE Formula: C5H12
Molecular Weight: 72.1488
SMILES: C(CCC)C
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Chemical Name: 1-Pentene
IUPAC Name: pent-1-ene
CAS RN: 109-67-1
Description: single chemical compound
STRUCTURE Formula: C5H10
Molecular Weight: 70.1329
SMILES: CCCC=C
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Chemical Name: Butane, 1-chloro-
IUPAC Name: 1-chlorobutane
CAS RN: 109-69-3
Description: single chemical compound
STRUCTURE Formula: C4H9Cl
Molecular Weight: 92.5673
SMILES: CCCCCl
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