Computational Toxicology Research Program

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Chemical Name: 1,3-Benzenediol
IUPAC Name: resorcinol
CAS RN: 108-46-3
Description: single chemical compound
STRUCTURE Formula: C6H6O2
Molecular Weight: 110.1106
SMILES: OC1=CC(=CC=C1)O
Note:

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Chemical Name: Hexanedioic acid, bis(1-methylheptyl) ester
IUPAC Name: bis(1-methylheptyl) adipate
CAS RN: 108-63-4
Description: single chemical compound
STRUCTURE Formula: C22H42O4
Molecular Weight: 370.5665
SMILES: O=C(OC(C)CCCCCC)CCCCC(OC(C)CCCCCC)=O
Note:

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Chemical Name: 2-Propanol, 1-methoxy-, acetate
IUPAC Name: 2-methoxy-1-methylethyl acetate
CAS RN: 108-65-6
Description: single chemical compound
STRUCTURE Formula: C6H12O3
Molecular Weight: 132.1577
SMILES: O=C(C)OC(C)COC
Note:

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Chemical Name: Benzene, 1,3,5-trimethyl-
IUPAC Name: mesitylene
CAS RN: 108-67-8
Description: single chemical compound
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: CC1=CC(C)=CC(C)=C1
Note:

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Chemical Name: Phenol, 3,5-dimethyl-
IUPAC Name: 3,5-dimethylphenol
CAS RN: 108-68-9
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: Cc1cc(C)cc(O)c1
Note:

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Chemical Name: 1,3,5-Triazine, 2,4,6-trichloro-
IUPAC Name: 2,4,6-trichloro-1,3,5-triazine
CAS RN: 108-77-0
Description: single chemical compound
STRUCTURE Formula: C3Cl3N3
Molecular Weight: 184.4112
SMILES: ClC1=NC(Cl)=NC(Cl)=N1
Note:

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Chemical Name: 1,3,5-Triazine-2,4,6-triamine
IUPAC Name: 1,3,5-triazine-2,4,6-triamine
CAS RN: 108-78-1
Description: single chemical compound
STRUCTURE Formula: C3H6N6
Molecular Weight: 126.1199
SMILES: NC1=NC(=NC(=N1)N)N
Note:

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Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione
IUPAC Name: 1,3,5-triazinane-2,4,6-trione
CAS RN: 108-80-5
Description: single chemical compound
STRUCTURE Formula: C3H3N3O3
Molecular Weight: 129.0742
SMILES: O=C(NC(N1)=O)NC1=O
Note: tautomers

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Chemical Name: 4-Heptanol, 2,6-dimethyl-
IUPAC Name: 2,6-dimethylheptan-4-ol
CAS RN: 108-82-7
Description: single chemical compound
STRUCTURE Formula: C9H20O
Molecular Weight: 144.2545
SMILES: OC(CC(C)C)CC(C)C
Note:

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Chemical Name: 4-Heptanone, 2,6-dimethyl-
IUPAC Name: 2,6-dimethylheptan-4-one
CAS RN: 108-83-8
Description: single chemical compound
STRUCTURE Formula: C9H18O
Molecular Weight: 142.2386
SMILES: O=C(CC(C)C)CC(C)C
Note:

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Chemical Name: Benzene, methyl-
IUPAC Name: toluene
CAS RN: 108-88-3
Description: single chemical compound
STRUCTURE Formula: C7H8
Molecular Weight: 92.1384
SMILES: CC1=CC=CC=C1
Note:

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Chemical Name: Pyridine, 4-methyl-
IUPAC Name: 4-methylpyridine
CAS RN: 108-89-4
Description: single chemical compound
STRUCTURE Formula: C6H7N
Molecular Weight: 93.1265
SMILES: N1=CC=C(C)C=C1
Note:

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