Computational Toxicology Research Program

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Chemical Name: Ethanedioic acid
IUPAC Name: oxalic acid
CAS RN: 144-62-7
Description: single chemical compound
STRUCTURE Formula: C2H2O4
Molecular Weight: 90.0349
SMILES: C(=O)(O)C(=O)O
Note:

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Chemical Name: Silane, chloromethyldiphenyl-
IUPAC Name: chloro(methyl)diphenylsilane
CAS RN: 144-79-6
Description: single chemical compound
STRUCTURE Formula: C13H13ClSi
Molecular Weight: 232.7808
SMILES: Cl[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C
Note:

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Chemical Name: Copper, [29H,31H-phthalocyaninato(2-)-.kappa.N29,.kappa.N30,.kappa.N31,.kappa.N32]-, (SP-4-1)-
IUPAC Name: [29H,31H-phthalocyaninato(2-)-kappa2N29,N31]copper
CAS RN: 147-14-8
Description: single chemical compound
STRUCTURE Formula: C32H16CuN8
Molecular Weight: 576.069
SMILES: N13[Cu]N(C7=N6)C(C8=C7C=CC=C8)=N/C9=NC(C%10=C9C=CC=C%10)=N/C1=C2C=CC=CC2=C3/N=C4N=C/6C5=C/4C=CC=C5
Note: C.I. 74160

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Chemical Name: Quinoline, 1,2-dihydro-2,2,4-trimethyl-
IUPAC Name: 2,2,4-trimethyl-1,2-dihydroquinoline
CAS RN: 147-47-7
Description: single chemical compound
STRUCTURE Formula: C12H15N
Molecular Weight: 173.2542
SMILES: CC2(C)NC1=C(C(C)=C2)C=CC=C1
Note:

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Chemical Name: 2(3H)-Benzothiazolethione
IUPAC Name: 1,3-benzothiazole-2-thiol
CAS RN: 149-30-4
Description: single chemical compound
STRUCTURE Formula: C7H5NS2
Molecular Weight: 167.2513
SMILES: SC1=NC2=C(C=CC=C2)S1
Note: tautomers

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Chemical Name: Methanesulfinic acid, hydroxy-, monosodium salt
IUPAC Name: sodium hydroxymethanesulfinate
CAS RN: 149-44-0
Description: single chemical compound
STRUCTURE Formula: CH3NaO3S
Molecular Weight: 118.0875
SMILES: O=S([O-])CO.[Na+]
Note: parent [75-92-3]

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Chemical Name: Hexanoic acid, 2-ethyl-
IUPAC Name: 2-ethylhexanoic acid
CAS RN: 149-57-5
Description: single chemical compound
STRUCTURE Formula: C8H16O2
Molecular Weight: 144.2114
SMILES: O=C(O)C(CCCC)CC
Note:

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Chemical Name: Methane, trimethoxy-
IUPAC Name: trimethoxymethane
CAS RN: 149-73-5
Description: single chemical compound
STRUCTURE Formula: C4H10O3
Molecular Weight: 106.1204
SMILES: COC(OC)OC
Note:

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Chemical Name: Phosphorotrithious acid, tributyl ester
IUPAC Name: tributyl trithiophosphite
CAS RN: 150-50-5
Description: single chemical compound
STRUCTURE Formula: C12H27PS3
Molecular Weight: 298.5115
SMILES: CCCCSP(SCCCC)SCCCC
Note:

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Chemical Name: Phenol, 4-methoxy-
IUPAC Name: 4-methoxyphenol
CAS RN: 150-76-5
Description: single chemical compound
STRUCTURE Formula: C7H8O2
Molecular Weight: 124.1372
SMILES: COC1=CC=C(C=C1)O
Note:

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Chemical Name: Sulfuric acid monododecyl ester sodium salt
IUPAC Name: sodium dodecyl sulfate
CAS RN: 151-21-3
Description: single chemical compound
STRUCTURE Formula: C12H25NaO4S
Molecular Weight: 288.3793
SMILES: [Na+].[O-]S(=O)(=O)OCCCCCCCCCCCC
Note: parent [151-41-7]

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