Tuesday, February 28, 2012

Computational Toxicology Research Program




Chemical Name: 2,4,6-Octatriene, 2,6-dimethyl-
IUPAC Name: (4E,6E)-2,6-dimethylocta-2,4,6-triene
CAS RN: 673-84-7
Description: mixture or formulation
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC(/C=C/C=C(C)/C)=C/C
Note: mixture of Z,Z [17202-20-9]; E,E [3016-19-1]; Z,E [7216-56-0] isomers, structure shown E,E


Chemical Name: 2-Oxetanone, 4-methylene-
IUPAC Name: 4-methyleneoxetan-2-one
CAS RN: 674-82-8
Description: single chemical compound
STRUCTURE Formula: C4H4O2
Molecular Weight: 84.0734
SMILES: O=C(C1)OC1=C
Note:


Chemical Name: Silane, dichloromethyl(3,3,3-trifluoropropyl)-
IUPAC Name: dichloro(methyl)(3,3,3-trifluoropropyl)silane
CAS RN: 675-62-7
Description: single chemical compound
STRUCTURE Formula: C4H7Cl2F3Si
Molecular Weight: 211.0851
SMILES: Cl[Si](CCC(F)(F)F)(C)Cl
Note:


Chemical Name: Silicic acid (H4SiO4), tetramethyl ester
IUPAC Name: tetramethyl orthosilicate
CAS RN: 681-84-5
Description: single chemical compound
STRUCTURE Formula: C4H12O4Si
Molecular Weight: 152.2212
SMILES: CO[Si](OC)(OC)OC
Note:


Chemical Name: Stannane, dibutyldichloro-
IUPAC Name: dibutyl(dichloro)stannane
CAS RN: 683-18-1
Description: single chemical compound
STRUCTURE Formula: C8H18Cl2Sn
Molecular Weight: 303.8445
SMILES: Cl[Sn](CCCC)(Cl)CCCC
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl methacrylate
CAS RN: 688-84-6
Description: single chemical compound
STRUCTURE Formula: C12H22O2
Molecular Weight: 198.3019
SMILES: O=C(OCC(CC)CCCC)C(C)=C
Note:


Chemical Name: Urea, (1-methylpropyl)-
IUPAC Name: 1-sec-butylurea
CAS RN: 689-11-2
Description: single chemical compound
STRUCTURE Formula: C5H12N2O
Molecular Weight: 116.1616
SMILES: O=C(N)NC(C)CC
Note:


Chemical Name: Ethane, 1-chloro-2-(ethylthio)-
IUPAC Name: 1-chloro-2-(ethylthio)ethane
CAS RN: 693-07-2
Description: single chemical compound
STRUCTURE Formula: C4H9ClS
Molecular Weight: 124.6323
SMILES: ClCCSCC
Note:


Chemical Name: Ethanol, 2,2'-oxybis-, dinitrate
IUPAC Name: oxydiethane-2,1-diyl dinitrate
CAS RN: 693-21-0
Description: single chemical compound
STRUCTURE Formula: C4H8N2O7
Molecular Weight: 196.1155
SMILES: O=[N+]([O-])OCCOCCO[N+]([O-])=O
Note:


Chemical Name: Dodecanedioic acid
IUPAC Name: dodecanedioic acid
CAS RN: 693-23-2
Description: single chemical compound
STRUCTURE Formula: C12H22O4
Molecular Weight: 230.3007
SMILES: O=C(O)CCCCCCCCCCC(O)=O
Note:


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