Computational Toxicology Research Program

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Chemical Name: Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetraethyl-
IUPAC Name: 1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetraethane
CAS RN: 97-77-8
Description: single chemical compound
STRUCTURE Formula: C10H20N2S4
Molecular Weight: 296.5392
SMILES: S=C(N(CC)CC)SSC(=S)N(CC)CC
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Chemical Name: Propanoic acid, 2-methyl-, 2-methylpropyl ester
IUPAC Name: isobutyl 2-methylpropanoate
CAS RN: 97-85-8
Description: single chemical compound
STRUCTURE Formula: C8H16O2
Molecular Weight: 144.2114
SMILES: O=C(OCC(C)C)C(C)C
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Chemical Name: 2-Propenoic acid, 2-methyl-, 2-methylpropyl ester
IUPAC Name: isobutyl 2-methylacrylate
CAS RN: 97-86-9
Description: single chemical compound
STRUCTURE Formula: C8H14O2
Molecular Weight: 142.1956
SMILES: C(=O)(OCC(C)C)C(C)=C
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Chemical Name: 2-Propenoic acid, 2-methyl-, butyl ester
IUPAC Name: butyl 2-methylacrylate
CAS RN: 97-88-1
Description: single chemical compound
STRUCTURE Formula: C8H14O2
Molecular Weight: 142.1956
SMILES: C(=O)(OCCCC)C(C)=C
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Chemical Name: 2-Propenoic acid, 2-methyl-, 1,2-ethanediyl ester
IUPAC Name: ethane-1,2-diyl bis(2-methylacrylate)
CAS RN: 97-90-5
Description: single chemical compound
STRUCTURE Formula: C10H14O4
Molecular Weight: 198.2158
SMILES: O=C(OCCOC(C(C)=C)=O)C(C)=C
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Chemical Name: Aluminum, triethyl-
IUPAC Name: triethylaluminum
CAS RN: 97-93-8
Description: single chemical compound
STRUCTURE Formula: C6H15Al
Molecular Weight: 114.1648
SMILES: CC[Al](CC)CC
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Chemical Name: 2-Furancarboxaldehyde
IUPAC Name: 2-furaldehyde
CAS RN: 98-01-1
Description: single chemical compound
STRUCTURE Formula: C5H4O2
Molecular Weight: 96.0841
SMILES: O=CC1=CC=CO1
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Chemical Name: Benzene, (trichloromethyl)-
IUPAC Name: (trichloromethyl)benzene
CAS RN: 98-07-7
Description: single chemical compound
STRUCTURE Formula: C7H5Cl3
Molecular Weight: 195.4736
SMILES: ClC(C1=CC=CC=C1)(Cl)Cl
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Chemical Name: Benzenesulfonyl chloride
IUPAC Name: benzenesulfonyl chloride
CAS RN: 98-09-9
Description: single chemical compound
STRUCTURE Formula: C6H5ClO2S
Molecular Weight: 176.6207
SMILES: ClS(C1=CC=CC=C1)(=O)=O
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Chemical Name: Benzenesulfonic acid
IUPAC Name: benzenesulfonic acid
CAS RN: 98-11-3
Description: single chemical compound
STRUCTURE Formula: C6H6O3S
Molecular Weight: 158.175
SMILES: O=S(=O)(O)c(cccc1)c1
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Chemical Name: Silane, trichlorophenyl-
IUPAC Name: trichloro(phenyl)silane
CAS RN: 98-13-5
Description: single chemical compound
STRUCTURE Formula: C6H5Cl3Si
Molecular Weight: 211.5484
SMILES: Cl[Si](Cl)(C1=CC=CC=C1)Cl
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