Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Glycerides, C14-22 mono-, acetates
IUPAC Name: 2-hydroxy-1-[(octadecyloxy)methyl]ethyl acetate
CAS RN: 68990-54-5
Description: mixture or formulation
STRUCTURE Formula: C23H46O4
Molecular Weight: 386.6089
SMILES: O=C(OC(COCCCCCCCCCCCCCCCCCC)CO)C
Note: mixture of alkyl glyceride acetates, structure shown C-18


Chemical Name: Tar, coal, high-temp., high-solids
IUPAC Name:
CAS RN: 68990-61-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fats and Glyceridic oils, vegetable, reclaimed
IUPAC Name:
CAS RN: 68990-65-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fats and Glyceridic oils, animal, mixed with animal oil Me esters, sulfurized
IUPAC Name:
CAS RN: 68990-80-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkenes, C10-16
IUPAC Name: (2E)-dodec-2-ene
CAS RN: 68991-52-6
Description: mixture or formulation
STRUCTURE Formula: C12H24
Molecular Weight: 168.319
SMILES: CCCCCCCCC/C=C/C
Note: mixture of mostly linear internal alkenes; structure shown (2E)-dodec-2-ene; stereochem


Chemical Name: Lead, [1,2-benzenedicarboxylato(2-)]dioxotri-
IUPAC Name:
CAS RN: 69011-06-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Slags, phosphorus-manufg.
IUPAC Name:
CAS RN: 69012-32-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Flue dust, phosphorus-refining
IUPAC Name:
CAS RN: 69012-62-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fuel oil, pyrolysis
IUPAC Name:
CAS RN: 69013-21-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Oils, reclaimed
IUPAC Name:
CAS RN: 69029-75-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Pyridine, 2-chloro-5-(trichloromethyl)-
IUPAC Name: 2-chloro-5-(trichloromethyl)pyridine
CAS RN: 69045-78-9
Description: single chemical compound
STRUCTURE Formula: C6H3Cl4N
Molecular Weight: 230.9067
SMILES: ClC1=CC=C(C(Cl)(Cl)Cl)C=N1
Note:


Chemical Name: Hydrocarbons, C6-30
IUPAC Name:
CAS RN: 69430-33-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzene, decylphenoxy-
IUPAC Name: 1-decyl-3-phenoxybenzene
CAS RN: 69834-17-9
Description: mixture or formulation
STRUCTURE Formula: C22H30O
Molecular Weight: 310.473
SMILES: CCCCCCCCCCC1=CC=CC(OC2=CC=CC=C2)=C1
Note: mixture of 2,3,4-phenoxydecyl benzenes, structure shown 3


Chemical Name: 9-Octadecenoic acid (9Z)-, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
IUPAC Name: 2,2-bis(hydroxymethyl)butyl (9Z)-octadec-9-enoate
CAS RN: 70024-57-6
Description: single chemical compound
STRUCTURE Formula: C24H46O4
Molecular Weight: 398.6196
SMILES: OCC(CC)(CO)COC(CCCCCCCC=C/CCCCCCCC)=O
Note:


Chemical Name: Benzenesulfonic acid, C16-24-alkyl derivs.
IUPAC Name: 4-icosylbenzenesulfonic acid
CAS RN: 70024-67-8
Description: mixture or formulation
STRUCTURE Formula: C26H46O3S
Molecular Weight: 438.7066
SMILES: O=S(C1=CC=C(CCCCCCCCCCCCCCCCCCCC)C=C1)(O)=O
Note: mixture of alkyl benzenesulphonic acids, structure shown C-20 para


Chemical Name: Benzenesulfonic acid, mono-C16-24-alkyl derivs., calcium salts
IUPAC Name: calcium bis(4-icosylbenzenesulfonate)
CAS RN: 70024-69-0
Description: mixture or formulation
STRUCTURE Formula: C52H90CaO6S2
Molecular Weight: 915.4754
SMILES: O=S(C1=CC=C(CCCCCCCCCCCCCCCCCCCC)C=C1)([O-])=O.O=S(C2=CC=C(CCCCCCCCCCCCCCCCCCCC)C=C2)([O-])=O.[Ca+2]
Note: mixture of alkyl benzenesulfates; structure shown C-20 para


Chemical Name: Pyridine, methyl-, chloro derivs.
IUPAC Name:
CAS RN: 70024-85-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Alkanes, C7-8-iso-
IUPAC Name: 3-methylhexane
CAS RN: 70024-92-9
Description: mixture or formulation
STRUCTURE Formula: C7H16
Molecular Weight: 100.2019
SMILES: CCC(C)CCC
Note: mixture of branched alkanes, structure shown C-7


Chemical Name: Fatty acids, tallow, distn. residues
IUPAC Name:
CAS RN: 70084-85-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Terpenes and Terpenoids, C10-30, distn. residues
IUPAC Name:
CAS RN: 70084-98-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Bentonite, acid-leached
IUPAC Name:
CAS RN: 70131-50-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, decyl(sulfophenoxy)-
IUPAC Name: 2-decyl-6-(2-sulfophenoxy)benzenesulfonic acid
CAS RN: 70191-75-2
Description: mixture or formulation
STRUCTURE Formula: C22H30O7S2
Molecular Weight: 470.5994
SMILES: O=S(O)(C1=C(OC2=CC=CC(CCCCCCCCCC)=C2S(=O)(O)=O)C=CC=C1)=O
Note: benzenesulfonic acids, structure shown 2-decyl-6-(2-sulfophenoxy)benzenesulfonic acid


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