Saturday, February 25, 2012

Computational Toxicology Research Program




Chemical Name: Formamide, N,N-dimethyl-
IUPAC Name: N,N-dimethylformamide
CAS RN: 68-12-2
Description: single chemical compound
STRUCTURE Formula: C3H7NO
Molecular Weight: 73.0938
SMILES: CN(C=O)C
Note:


Chemical Name: Benzene, 1,4-bis(trichloromethyl)-
IUPAC Name: 1,4-bis(trichloromethyl)benzene
CAS RN: 68-36-0
Description: single chemical compound
STRUCTURE Formula: C8H4Cl6
Molecular Weight: 312.8354
SMILES: ClC(Cl)(Cl)C1=CC=C(C(Cl)(Cl)Cl)C=C1
Note:


Chemical Name: D-Mannitol
IUPAC Name: D-mannitol
CAS RN: 69-65-8
Description: single chemical compound
STRUCTURE Formula: C6H14O6
Molecular Weight: 182.1718
SMILES: O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
Note: stereochem


Chemical Name: Benzoic acid, 2-hydroxy-
IUPAC Name: salicylic acid
CAS RN: 69-72-7
Description: single chemical compound
STRUCTURE Formula: C7H6O3
Molecular Weight: 138.1207
SMILES: O=C(O)C(C=CC=C1)=C1O
Note:


Chemical Name: 1-Propanol
IUPAC Name: propan-1-ol
CAS RN: 71-23-8
Description: single chemical compound
STRUCTURE Formula: C3H8O
Molecular Weight: 60.095
SMILES: OCCC
Note:


Chemical Name: 1-Butanol
IUPAC Name: butan-1-ol
CAS RN: 71-36-3
Description: single chemical compound
STRUCTURE Formula: C4H10O
Molecular Weight: 74.1216
SMILES: CCCCO
Note:


Chemical Name: 1-Pentanol
IUPAC Name: pentan-1-ol
CAS RN: 71-41-0
Description: single chemical compound
STRUCTURE Formula: C5H12O
Molecular Weight: 88.1482
SMILES: CCCCCO
Note:


Chemical Name: Benzene
IUPAC Name: benzene
CAS RN: 71-43-2
Description: single chemical compound
STRUCTURE Formula: C6H6
Molecular Weight: 78.1118
SMILES: C1=CC=CC=C1
Note:


Chemical Name: Acetic acid, cobalt(2+) salt
IUPAC Name: cobalt(2+) diacetate
CAS RN: 71-48-7
Description: single chemical compound
STRUCTURE Formula: C4H6CoO4
Molecular Weight: 177.0212
SMILES: O=C(C)[O-].O=C(C)[O-].[Co+2]
Note:


Chemical Name: Ethane, 1,1,1-trichloro-
IUPAC Name: 1,1,1-trichloroethane
CAS RN: 71-55-6
Description: single chemical compound
STRUCTURE Formula: C2H3Cl3
Molecular Weight: 133.4042
SMILES: CC(Cl)(Cl)Cl
Note:


Chemical Name: Methane
IUPAC Name: methane
CAS RN: 74-82-8
Description: single chemical compound
STRUCTURE Formula: CH4
Molecular Weight: 16.0425
SMILES: C
Note:


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