Monday, February 27, 2012

Computational Toxicology Research Program




Chemical Name: Methanesulfonyl chloride
IUPAC Name: methanesulfonyl chloride
CAS RN: 124-63-0
Description: single chemical compound
STRUCTURE Formula: CH3ClO2S
Molecular Weight: 114.5513
SMILES: CS(Cl)(=O)=O
Note:


Chemical Name: 1-Propanol, 2-amino-2-methyl-
IUPAC Name: 2-amino-2-methylpropan-1-ol
CAS RN: 124-68-5
Description: single chemical compound
STRUCTURE Formula: C4H11NO
Molecular Weight: 89.1362
SMILES: OCC(N)(C)C
Note:


Chemical Name: Silane, dichloroethenylmethyl-
IUPAC Name: dichloro(methyl)vinylsilane
CAS RN: 124-70-9
Description: single chemical compound
STRUCTURE Formula: C3H6Cl2Si
Molecular Weight: 141.0712
SMILES: Cl[Si](C=C)(C)Cl
Note:


Chemical Name: 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-
IUPAC Name: 2-(hydroxymethyl)-2-nitropropane-1,3-diol
CAS RN: 126-11-4
Description: single chemical compound
STRUCTURE Formula: C4H9NO5
Molecular Weight: 151.118
SMILES: OCC(CO)([N+]([O-])=O)CO
Note:


Chemical Name: Sucrose, diacetate hexaisobutyrate
IUPAC Name: 1-O-acetyl-3,4,6-tri-O-isobutyryl-beta-D-fructofuranosyl 6-O-acetyl-2,3,4-tri-O-isobutyryl-alpha-D-glucopyranoside
CAS RN: 126-13-6
Description: single chemical compound
STRUCTURE Formula: C40H62O19
Molecular Weight: 846.9089
SMILES: O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C
Note: stereochem


Chemical Name: 1,3-Propanediol, 2,2-dimethyl-
IUPAC Name: 2,2-dimethylpropane-1,3-diol
CAS RN: 126-30-7
Description: single chemical compound
STRUCTURE Formula: C5H12O2
Molecular Weight: 104.1476
SMILES: OCC(C)(C)CO
Note:


Chemical Name: Thiophene, tetrahydro-, 1,1-dioxide
IUPAC Name: tetrahydrothiophene 1,1-dioxide
CAS RN: 126-33-0
Description: single chemical compound
STRUCTURE Formula: C4H8O2S
Molecular Weight: 120.1701
SMILES: O=S1(CCCC1)=O
Note:


Chemical Name: Nonanoic acid, 2-ethyl-2-[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester
IUPAC Name: 2-Ethyl-2-(((1-oxononyl)oxy)methyl)propane-1,3-diyl dinonan- 1-oate
CAS RN: 126-57-8
Description: single chemical compound
STRUCTURE Formula: C33H62O6
Molecular Weight: 554.8418
SMILES: O=C(OCC(CC)(COC(CCCCCCCC)=O)COC(CCCCCCCC)=O)CCCCCCCC
Note:


Chemical Name: 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)-
IUPAC Name: 2,2'-[oxybis(methylene)]bis[2-(hydroxymethyl)propane-1,3-diol]
CAS RN: 126-58-9
Description: single chemical compound
STRUCTURE Formula: C10H22O7
Molecular Weight: 254.2775
SMILES: OCC(CO)(COCC(CO)(CO)CO)CO
Note:


Chemical Name: Phosphoric acid tributyl ester
IUPAC Name: tributyl phosphate
CAS RN: 126-73-8
Description: single chemical compound
STRUCTURE Formula: C12H27O4P
Molecular Weight: 266.3141
SMILES: CCCCOP(=O)(OCCCC)OCCCC
Note:


Chemical Name: 5-Decyne-4,7-diol, 2,4,7,9-tetramethyl-
IUPAC Name: 2,4,7,9-tetramethyldec-5-yne-4,7-diol
CAS RN: 126-86-3
Description: single chemical compound
STRUCTURE Formula: C14H26O2
Molecular Weight: 226.355
SMILES: OC(C#CC(O)(C)CC(C)C)(C)CC(C)C
Note:


Chemical Name: 1,3-Butadiene, 2-chloro-
IUPAC Name: 2-chlorobuta-1,3-diene
CAS RN: 126-99-8
Description: single chemical compound
STRUCTURE Formula: C4H5Cl
Molecular Weight: 88.5355
SMILES: C=C(Cl)C=C
Note:


Chemical Name: Acetic acid, potassium salt
IUPAC Name: potassium acetate
CAS RN: 127-08-2
Description: single chemical compound
STRUCTURE Formula: C2H3KO2
Molecular Weight: 98.1423
SMILES: O=C(C)[O-].[K+]
Note: parent [64-19-7]


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