Computational Toxicology Research Program

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Chemical Name: Zinc, bis[O,O-bis(1,3-dimethylbutyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-
IUPAC Name: Zinc O,O,O',O'-tetrakis(1,3-dimethylbutyl) bis(phosphorodithioate)
CAS RN: 2215-35-2
Description: single chemical compound
STRUCTURE Formula: C24H52O4P2S4Zn
Molecular Weight: 660.2838
SMILES: [S-]P(OC(C)CC(C)C)(OC(C)CC(C)C)=S.[S-]P(OC(C)CC(C)C)(OC(C)CC(C)C)=S.[Zn+2]
Note:

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Chemical Name: Carbonothioic dihydrazide
IUPAC Name: thiocarbonohydrazide
CAS RN: 2231-57-4
Description: single chemical compound
STRUCTURE Formula: CH6N4S
Molecular Weight: 106.1501
SMILES: NNC(NN)=S
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Chemical Name: Sulfuric acid, monododecyl ester, ammonium salt
IUPAC Name: ammonium dodecyl sulfate
CAS RN: 2235-54-3
Description: single chemical compound
STRUCTURE Formula: C12H29NO4S
Molecular Weight: 283.428
SMILES: O=S([O-])(OCCCCCCCCCCCC)=O.[NH4+]
Note: parent [151-41-7]

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Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro-, potassium salt
IUPAC Name: potassium 1,5-dichloro-4,6-dioxo-1,3,5-triazinan-2-olate
CAS RN: 2244-21-5
Description: single chemical compound
STRUCTURE Formula: C3Cl2KN3O3
Molecular Weight: 236.0547
SMILES: O=C(N(Cl)C([O-])N1)N(Cl)C1=O.[K+]
Note: parent [2782-57-2]

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Chemical Name: 1-Butanol, sodium salt
IUPAC Name: sodium butan-1-olate
CAS RN: 2372-45-4
Description: single chemical compound
STRUCTURE Formula: C4H9NaO
Molecular Weight: 96.1034
SMILES: [O-]CCCC.[Na+]
Note: parent [71-36-3]

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Chemical Name: Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt
IUPAC Name: sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate
CAS RN: 2373-38-8
Description: single chemical compound
STRUCTURE Formula: C16H29NaO7S
Molecular Weight: 388.452
SMILES: O=C(C(S(=O)([O-])=O)CC(OC(C)CC(C)C)=O)OC(C)CC(C)C.[Na+]
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Chemical Name: 7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester
IUPAC Name: 7-oxabicyclo[4.1.0]hept-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CAS RN: 2386-87-0
Description: single chemical compound
STRUCTURE Formula: C14H20O4
Molecular Weight: 252.3062
SMILES: O=C(OCC4CC3OC3CC4)C2CC1OC1CC2
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Chemical Name: Pyridine, 2,3,5,6-tetrachloro-
IUPAC Name: 2,3,5,6-tetrachloropyridine
CAS RN: 2402-79-1
Description: single chemical compound
STRUCTURE Formula: C5HCl4N
Molecular Weight: 216.8801
SMILES: ClC1=C(Cl)C=C(Cl)C(Cl)=N1
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Chemical Name: Phenol, 2-(1,1-dimethylethyl)-4-methyl-
IUPAC Name: 2-(1,1-dimethylethyl)-4-methylphenol
CAS RN: 2409-55-4
Description: single chemical compound
STRUCTURE Formula: C11H16O
Molecular Weight: 164.2441
SMILES: CC(C1=C(C=CC(=C1)C)O)(C)C
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Chemical Name: Phenol, 2,3,6-trimethyl-
IUPAC Name: 2,3,6-trimethylphenol
CAS RN: 2416-94-6
Description: single chemical compound
STRUCTURE Formula: C9H12O
Molecular Weight: 136.191
SMILES: OC1=C(C)C(C)=CC=C1C
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Chemical Name: Hexanoic acid, 2-ethyl-, cadmium salt
IUPAC Name: cadmium bis(2-ethylhexanoate)
CAS RN: 2420-98-6
Description: single chemical compound
STRUCTURE Formula: C16H30CdO4
Molecular Weight: 398.818
SMILES: O=C([O-])C(CC)CCCC.O=C([O-])C(CC)CCCC.[Cd+2]
Note: parent [149-57-5]

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Chemical Name: Tetradecane, 1-chloro-
IUPAC Name: 1-chlorotetradecane
CAS RN: 2425-54-9
Description: single chemical compound
STRUCTURE Formula: C14H29Cl
Molecular Weight: 232.8331
SMILES: ClCCCCCCCCCCCCCC
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Chemical Name: Oxirane, (butoxymethyl)-
IUPAC Name: 2-(butoxymethyl)oxirane
CAS RN: 2426-08-6
Description: single chemical compound
STRUCTURE Formula: C7H14O2
Molecular Weight: 130.1849
SMILES: C(OCCCC)C1CO1
Note:

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