Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Benzene, phenoxytetrapropylene-
IUPAC Name: 1-(2,4-dimethyl-3-propylheptyl)-3-phenoxybenzene
CAS RN: 68938-96-5
Description: mixture or formulation
STRUCTURE Formula: C24H34O
Molecular Weight: 338.5262
SMILES: CC(C(CCC)C(C)CCC)CC1=CC=CC(OC2=CC=CC=C2)=C1
Note: mixture of tetrapropylbenzenes, structure shown 1-


Chemical Name: 1,2-Benzenedicarboxylic acid, C4-13-branched alkyl esters
IUPAC Name: bis(2-methylbutyl) phthalate
CAS RN: 68951-39-3
Description: mixture or formulation
STRUCTURE Formula: C18H26O4
Molecular Weight: 306.3966
SMILES: O=C(OCC(CC)C)C(C=CC=C1)=C1C(OCC(CC)C)=O
Note: mixture of alkyl phthalte esters, structure shown C-6


Chemical Name: Tar acids, cresylic, C8-rich, phosphates
IUPAC Name:
CAS RN: 68952-33-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tar acids, cresylic, Ph phosphates
IUPAC Name:
CAS RN: 68952-35-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Gases, petroleum, catalytic cracked naphtha debutanizer
IUPAC Name:
CAS RN: 68952-76-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tail gas, petroleum, catalytic hydrodesulfurized distillate fractionation stabilizer, hydrogen sulfide-free
IUPAC Name:
CAS RN: 68952-78-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tail gas, petroleum, catalytic hydrodesulfurized naphtha separator
IUPAC Name:
CAS RN: 68952-79-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tail gas, petroleum, straight-run naphtha hydrodesulfurizer
IUPAC Name:
CAS RN: 68952-80-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, thermal-cracked distillate, gas oil and naphtha absorber
IUPAC Name:
CAS RN: 68952-81-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Tail gas, petroleum, thermal cracked hydrocarbon fractionation stabilizer, petroleum coking
IUPAC Name:
CAS RN: 68952-82-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Soaps, stocks, vegetable-oil
IUPAC Name:
CAS RN: 68952-94-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, tall-oil, reaction products with tetraethylenepentamine
IUPAC Name:
CAS RN: 68953-36-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, bis(hydrogenated tallow alkyl)dimethyl, salts with bentonite
IUPAC Name:
CAS RN: 68953-58-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Oxirane, reaction products with ammonia, distn. residues
IUPAC Name:
CAS RN: 68953-70-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzene, mixed with toluene, dealkylation product
IUPAC Name:
CAS RN: 68953-80-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: 1,4-Benzenediamine, N,N'-mixed Ph and tolyl derivs.
IUPAC Name:
CAS RN: 68953-84-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: 1,4-Benzenediamine, N,N'-mixed phenyl and tolyl derivs.


Chemical Name: Benzenesulfonic acid, mono-C11-13-branched alkyl derivs., calcium salts
IUPAC Name: calcium bis[4-(1-ethyl-2,4,6-trimethylheptyl)benzenesulfonate]
CAS RN: 68953-96-8
Description: mixture or formulation
STRUCTURE Formula: C36H58CaO6S2
Molecular Weight: 691.0501
SMILES: O=S(C1=CC=C(C(C(C)CC(C)CC(C)C)CC)C=C1)([O-])=O.O=S(C2=CC=C(C(C(C)CC(C)CC(C)C)CC)C=C2)([O-])=O.[Ca+2]
Note: mixture of alkyl benzenesulphonates; structure shown C-12


Chemical Name: Boric acid, reaction products with diethanolamine
IUPAC Name:
CAS RN: 68954-07-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Sulfuric acid, mono-C12-18-alkyl esters, sodium salts
IUPAC Name: sodium pentadecyl sulfate
CAS RN: 68955-19-1
Description: mixture or formulation
STRUCTURE Formula: C15H31NaO4S
Molecular Weight: 330.459
SMILES: O=S(OCCCCCCCCCCCCCCC)([O-])=O.[Na+]
Note: mixture of alkyl sulfates, structure shown C-15


Chemical Name: Distillates, petroleum, petroleum residues vacuum
IUPAC Name:
CAS RN: 68955-27-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Gases, petroleum, light steam-cracked, butadiene conc.
IUPAC Name:
CAS RN: 68955-28-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Distillates, petroleum, light thermal cracked, debutanized arom.
IUPAC Name:
CAS RN: 68955-29-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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