Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Residues, petroleum, solvent-extd. vacuum distilled atm. residuum
IUPAC Name:
CAS RN: 70913-85-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alcohols, C6-8-branched
IUPAC Name: 2-ethylpentan-1-ol
CAS RN: 70914-20-4
Description: mixture or formulation
STRUCTURE Formula: C7H16O
Molecular Weight: 116.2013
SMILES: OCC(CC)CCC
Note: mixture of branched alcohols, structure shown C-7


Chemical Name: Hexene, hydroformylation products, low-boiling
IUPAC Name:
CAS RN: 70955-03-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Hexene, hydroformylation products, high-boiling
IUPAC Name:
CAS RN: 70955-04-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Alkanes, C4-6
IUPAC Name: pentane
CAS RN: 70955-08-7
Description: mixture or formulation
STRUCTURE Formula: C5H12
Molecular Weight: 72.1488
SMILES: C(CCC)C
Note: mixture of alkanes , structure shown C-5


Chemical Name: Hexene, hydroformylation products
IUPAC Name:
CAS RN: 70955-11-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Aromatic hydrocarbons, C12-20
IUPAC Name:
CAS RN: 70955-17-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C5-10, esters with dipentaerythritol
IUPAC Name:
CAS RN: 70983-72-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, benzyl(hydrogenated tallow alkyl)dimethyl, salts with hectorite
IUPAC Name:
CAS RN: 71011-26-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, salts with hectorite
IUPAC Name:
CAS RN: 71011-27-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, tri-C14-18-alkylmethyl, chlorides
IUPAC Name: N,N-dihexadecyl-N-methylhexadecan-1-aminium chloride
CAS RN: 71060-72-5
Description: mixture or formulation
STRUCTURE Formula: C49H102ClN
Molecular Weight: 740.7939
SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)CCCCCCCCCCCCCCCC.[Cl-]
Note: mixture of alkylamines, structure shown C-16, ammonium


Chemical Name: Ethanol, 2,2'-oxybis-, reaction products with ammonia, morpholine product tower residues
IUPAC Name:
CAS RN: 71077-05-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Pyridine, C1-3-alkyl derivs.
IUPAC Name: 4-ethylpyridine
CAS RN: 71077-16-2
Description: mixture or formulation
STRUCTURE Formula: C7H9N
Molecular Weight: 107.1531
SMILES: CCC1=CC=NC=C1
Note: mixture of alkylpyridines, structure shown C-2, p-


Chemical Name: Resin acids and Rosin acids, fumarated, decyl esters
IUPAC Name:
CAS RN: 71243-68-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Residues, petroleum, catalytic cracking depropanizer, C4-rich
IUPAC Name:
CAS RN: 71329-37-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono-C15-30-branched alkyl and di-C11-13-branched and linear alkyl derivs., calcium salts, overbased
IUPAC Name:
CAS RN: 71486-79-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono-C15-30-branched alkyl and di-C11-13-branched and linear alkyl derivs.
IUPAC Name:
CAS RN: 71549-79-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono- and dialkyl derivs., magnesium salts
IUPAC Name:
CAS RN: 71786-47-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tail gas, petroleum, thermal cracking absorber
IUPAC Name:
CAS RN: 71808-30-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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