Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Gases, petroleum, sponge absorber off, fluidized catalytic cracker and gas oil desulfurizer overhead fractionation
IUPAC Name:
CAS RN: 68955-33-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Gases, petroleum, straight-run naphtha catalytic reformer stabilizer overhead
IUPAC Name:
CAS RN: 68955-34-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Naphtha, petroleum, catalytic reformed
IUPAC Name:
CAS RN: 68955-35-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Residues, petroleum, steam-cracked, resinous
IUPAC Name:
CAS RN: 68955-36-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Acid chlorides, tallow, hydrogenated
IUPAC Name:
CAS RN: 68955-37-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, C12-14-tert-alkyl
IUPAC Name: 10,10-dimethylundecan-1-amine
CAS RN: 68955-53-3
Description: mixture or formulation
STRUCTURE Formula: C13H29N
Molecular Weight: 199.3761
SMILES: NCCCCCCCCCC(C)(C)C
Note: mixture of tert-alkylamines, structure shown C-13


Chemical Name: Aromatic hydrocarbons, C9-16, biphenyl deriv.-rich
IUPAC Name:
CAS RN: 68955-76-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Disulfides, dialkyl and di-Ph, naphtha sweetening
IUPAC Name:
CAS RN: 68955-96-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C16-18 and C18-unsatd., branched and linear
IUPAC Name:
CAS RN: 68955-98-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C18-unsatd., dimers, distn. lights
IUPAC Name:
CAS RN: 68956-12-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fuel oil, isoprene reject absorption
IUPAC Name:
CAS RN: 68956-47-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fuel oil, residual, wastewater skimmings
IUPAC Name:
CAS RN: 68956-48-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Hydrocarbons, C4-8
IUPAC Name: benzene
CAS RN: 68956-52-5
Description: mixture or formulation
STRUCTURE Formula: C6H6
Molecular Weight: 78.1118
SMILES: C1=CC=CC=C1
Note: typical composition 70% benzene [71-43-2]; 10% pentenes; structure shown benzene


Chemical Name: Hydrocarbons, C4-unsatd.
IUPAC Name: (2E)-but-2-ene
CAS RN: 68956-54-7
Description: mixture or formulation
STRUCTURE Formula: C4H8
Molecular Weight: 56.1063
SMILES: C/C=C/C
Note: typical composition approx 50% Z [590-18-1] ,E-but-2-ene [624-64-6]; structure shown E


Chemical Name: Hydrocarbons, terpene processing by-products
IUPAC Name:
CAS RN: 68956-56-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Petroleum products, C5-12, reclaimed, wastewater treatment
IUPAC Name:
CAS RN: 68956-70-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Phenol, thiobis[(tetrapropenyl)-, magnesium salt
IUPAC Name: magnesium 2,2'-thiobis[tetra-(1Z)-prop-1-en-1-ylphenolate]
CAS RN: 68974-78-7
Description: mixture or formulation
STRUCTURE Formula: C36H40MgO2S
Molecular Weight: 561.0716
SMILES: [O-]C1=C(SC2=C([O-])C(C=C/C)=C(C=C/C)C(C=C/C)=C2C=C/C)C(C=C/C)=C(C=C/C)C(C=C/C)=C1C=C/C.[Mg+2]
Note: mixture of Z,E isomers, structure shown Z


Chemical Name: Benzene, ethylenated
IUPAC Name: 1,3-divinylbenzene
CAS RN: 68987-41-7
Description: mixture or formulation
STRUCTURE Formula: C10H10
Molecular Weight: 130.1864
SMILES: C=CC1=CC=CC(C=C)=C1
Note: mixture of mono-, di-, and tri- vinylbenzenes, structure shown di


Chemical Name: Benzene, ethylenated, residues
IUPAC Name:
CAS RN: 68987-42-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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