Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Alcohols, C8-18
IUPAC Name: dodecan-1-ol
CAS RN: 68551-07-5
Description: mixture or formulation
STRUCTURE Formula: C12H26O
Molecular Weight: 186.3342
SMILES: OCCCCCCCCCCCC
Note: mixture of alkyl alcohols, structure shown C-12


Chemical Name: Amines, tallow alkyl, ethoxylated, acetates (salts)
IUPAC Name:
CAS RN: 68551-33-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Rosin, fumarated maleated
IUPAC Name:
CAS RN: 68554-16-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Decanoic acid, mixed diesters with octanoic acid and propylene glycol
IUPAC Name:
CAS RN: 68583-51-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Boric acid (H3BO3), compd. with 2-aminoethanol (1:1)
IUPAC Name: 2-aminoethanol borate (salt)
CAS RN: 68586-07-2
Description: single chemical compound
STRUCTURE Formula: C2H10BNO4
Molecular Weight: 122.9161
SMILES: OB(O)O.OCCN
Note:


Chemical Name: Distillates, petroleum, C12-30-arom.
IUPAC Name:
CAS RN: 68602-80-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Alkenes, C15-20 .alpha.-, isomerized
IUPAC Name:
CAS RN: 68603-32-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Imidazolium compounds, 1-[2-(2-carboxyethoxy)ethyl]-1(or 3)-(2-carboxyethyl)-4,5-dihydro-2-norcoco alkyl, hydroxides, disodium salts
IUPAC Name:
CAS RN: 68604-71-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Hydrocarbons, C4 and C8, butene concentrator by-product
IUPAC Name:
CAS RN: 68606-29-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Schiff bases, C11-14-tert-alkyl methylene
IUPAC Name: 9,9-dimethyl-N-methylenedecan-1-amine
CAS RN: 68607-67-0
Description: mixture or formulation
STRUCTURE Formula: C13H27N
Molecular Weight: 197.3602
SMILES: CC(C)(C)CCCCCCCCN=C
Note: mixture of alkyl schiff bases, structure shown C-12


Chemical Name: Soaps, stocks, acidulated
IUPAC Name:
CAS RN: 68607-87-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Sulfonic acids, petroleum, potassium salts
IUPAC Name:
CAS RN: 68608-24-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono-C11-13-branched alkyl derivs., sodium salts
IUPAC Name: sodium 4-(6-ethyldecyl)benzenesulfonate
CAS RN: 68608-89-9
Description: mixture or formulation
STRUCTURE Formula: C18H29NaO3S
Molecular Weight: 348.4758
SMILES: O=S(C1=CC=C(CCCCCC(CC)CCCC)C=C1)([O-])=O.[Na+]
Note: mixture of alkylbenzenesulfonic acids and o-, m-, p-; structure shown p-C-12


Chemical Name: Ethane, 1,2-dichloro-, manuf. of, by-products from, distn. residues
IUPAC Name:
CAS RN: 68609-22-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Oxirane, mono[(C8-10-alkyloxy)methyl] derivs.
IUPAC Name: 2-[(nonyloxy)methyl]oxirane
CAS RN: 68609-96-1
Description: mixture or formulation
STRUCTURE Formula: C12H24O2
Molecular Weight: 200.3178
SMILES: CCCCCCCCCOCC1CO1
Note: mixture of alkyloxyoxiranes, structure shown C-9


Chemical Name: 1-Propanamine, 3-(C12-15-alkyloxy) derivs.
IUPAC Name: 3-(tridecyloxy)propan-1-amine
CAS RN: 68610-26-4
Description: mixture or formulation
STRUCTURE Formula: C16H35NO
Molecular Weight: 257.4552
SMILES: NCCCOCCCCCCCCCCCCC
Note: mixture of alkyloxy propylamines, structure shown C-13


Chemical Name: Propanenitrile, 3-(C12-15-alkyloxy) derivs.
IUPAC Name: 3-(tridecyloxy)propanenitrile
CAS RN: 68610-36-6
Description: mixture or formulation
STRUCTURE Formula: C16H31NO
Molecular Weight: 253.4234
SMILES: N#CCCOCCCCCCCCCCCCC
Note: mixture of alkyloxy propylnitriles, structure shown C-13


Chemical Name: Fatty acids, tall-oil, esters with triethanolamine
IUPAC Name:
CAS RN: 68647-55-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Soybean oil, ester with pentaerythritol
IUPAC Name:
CAS RN: 68647-68-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Tall oil, potassium salt
IUPAC Name:
CAS RN: 68647-71-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, vegetable-oil, satd.
IUPAC Name:
CAS RN: 68648-23-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Nitriles, C8-18 and C18-unsatd.
IUPAC Name:
CAS RN: 68648-31-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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