Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Sulfuric acid, mono(2-ethylhexyl) ester, sodium salt
IUPAC Name: sodium 2-ethylhexyl sulfate
CAS RN: 126-92-1
Description: single chemical compound
STRUCTURE Formula: C8H17NaO4S
Molecular Weight: 232.273
SMILES: CCCCC(CC)COS(=O)([O-])=O.[Na+]
Note: parent [72214-01-8]


Chemical Name: Butanedioic acid, sulfo-, 1,4-bis(2-methylpropyl) ester, sodium salt
IUPAC Name: sodium 1,4-diisobutoxy-1,4-dioxobutane-2-sulfonate
CAS RN: 127-39-9
Description: single chemical compound
STRUCTURE Formula: C12H21NaO7S
Molecular Weight: 332.3457
SMILES: O=C(OCC(C)C)C(S(=O)([O-])=O)CC(OCC(C)C)=O.[Na+]
Note:


Chemical Name: Pyrene, 1,3,6,8-tetrabromo-
IUPAC Name: 1,3,6,8-tetrabromopyrene
CAS RN: 128-63-2
Description: single chemical compound
STRUCTURE Formula: C16H6Br4
Molecular Weight: 517.8348
SMILES: BrC2=C(C=C4)C1=C(C4=C(Br)C=C3Br)C3=CC=C1C(Br)=C2
Note:


Chemical Name: 2-Naphthalenesulfonic acid, 6-hydroxy-, monosodium salt
IUPAC Name: sodium 6-hydroxynaphthalene-2-sulfonate
CAS RN: 135-76-2
Description: single chemical compound
STRUCTURE Formula: C10H7NaO4S
Molecular Weight: 246.215
SMILES: O=S(C2=CC1=C(C=C2)C=C(O)C=C1)([O-])=O.[Na+]
Note: parent [93-01-6 ]


Chemical Name: Carbamodithioic acid, methyl-, monosodium salt
IUPAC Name: sodium methyldithiocarbamate
CAS RN: 137-42-8
Description: single chemical compound
STRUCTURE Formula: C2H4NNaS2
Molecular Weight: 129.1796
SMILES: [S-]C(NC)=S.[Na+]
Note: parent [144-54-7]


Chemical Name: 3,5,9-Undecatrien-2-one, 6,10-dimethyl-
IUPAC Name: (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
CAS RN: 141-10-6
Description: mixture or formulation
STRUCTURE Formula: C13H20O
Molecular Weight: 192.2973
SMILES: O=C(/C=C/C=C(C)/CC/C=C(C)/C)C
Note: mixture of Z,E isomers, structure shown E,E [3548-78-5], stereochem


Chemical Name: 9-Octadecenoic acid, 12-hydroxy-, methyl ester, (9Z,12R)-
IUPAC Name: methyl (9Z,12R)-12-hydroxyoctadec-9-enoate
CAS RN: 141-24-2
Description: single chemical compound
STRUCTURE Formula: C19H36O3
Molecular Weight: 312.4873
SMILES: O=C(OC)CCCCCCCC=C/C[C@H](O)CCCCCC
Note: stereochem


Chemical Name: 3-Penten-2-one, 4-methyl-
IUPAC Name: 4-methylpent-3-en-2-one
CAS RN: 141-79-7
Description: single chemical compound
STRUCTURE Formula: C6H10O
Molecular Weight: 98.143
SMILES: O=C(/C=C(C)/C)C
Note:


Chemical Name: Cyclopentene
IUPAC Name: cyclopentene
CAS RN: 142-29-0
Description: single chemical compound
STRUCTURE Formula: C5H8
Molecular Weight: 68.117
SMILES: C1=CCCC1
Note:


Chemical Name: L-Glutamic acid, monosodium salt
IUPAC Name: sodium (2S)-2-amino-4-carboxybutanoate
CAS RN: 142-47-2
Description: single chemical compound
STRUCTURE Formula: C5H8NNaO4
Molecular Weight: 169.1111
SMILES: [Na+].O=C([O-])[C@@H](N)CCC(O)=O
Note: stereochem; dl- [32221-81-1]; parent [56-86-0]


Chemical Name: Silane, dichloromethylphenyl-
IUPAC Name: dichloro(methyl)phenylsilane
CAS RN: 149-74-6
Description: single chemical compound
STRUCTURE Formula: C7H8Cl2Si
Molecular Weight: 191.1299
SMILES: Cl[Si](C1=CC=CC=C1)(Cl)C
Note:


Chemical Name: Aziridine
IUPAC Name: aziridine
CAS RN: 151-56-4
Description: single chemical compound
STRUCTURE Formula: C2H5N
Molecular Weight: 43.0678
SMILES: C1CN1
Note:


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