Computational Toxicology Research Program

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Chemical Name: Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-
IUPAC Name: 5,12-dihydroquino[2,3-b]acridine-7,14-dione
CAS RN: 1047-16-1
Description: single chemical compound
STRUCTURE Formula: C20H12N2O2
Molecular Weight: 312.3215
SMILES: O=C1C3=C(C=C(C5=O)C(NC4=C5C=CC=C4)=C3)NC2=C1C=CC=C2
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Chemical Name: Silane, chlorodimethyl-
IUPAC Name: chloro(dimethyl)silane
CAS RN: 1066-35-9
Description: single chemical compound
STRUCTURE Formula: C2H7ClSi
Molecular Weight: 94.6155
SMILES: Cl[SiH](C)C
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Chemical Name: 2,5,7,10-Tetraoxa-6-silaundecane, 6-ethenyl-6-(2-methoxyethoxy)-
IUPAC Name: 6-(2-methoxyethoxy)-6-vinyl-2,5,7,10-tetraoxa-6-silaundecane
CAS RN: 1067-53-4
Description: single chemical compound
STRUCTURE Formula: C11H24O6Si
Molecular Weight: 280.3902
SMILES: COCCO[Si](C=C)(OCCOC)OCCOC
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Chemical Name: Aluminum, trioctyl-
IUPAC Name: trioctylaluminum
CAS RN: 1070-00-4
Description: single chemical compound
STRUCTURE Formula: C24H51Al
Molecular Weight: 366.6433
SMILES: CCCCCCCC[Al](CCCCCCCC)CCCCCCCC
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Chemical Name: 1H-Isoindole-1,3(2H)-dione, potassium salt
IUPAC Name: potassium 1,3-dioxo-1,3-dihydroisoindol-2-ide
CAS RN: 1074-82-4
Description: single chemical compound
STRUCTURE Formula: C8H4KNO2
Molecular Weight: 185.2212
SMILES: O=C1C2=C(C=CC=C2)C([N-]1)=O.[K+]
Note: parent [85-41-6]

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Chemical Name: 1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
IUPAC Name: barium bis{2-[(E)-(2-hydroxy-1-naphthyl)diazenyl]naphthalene-1-sulfonate}
CAS RN: 1103-38-4
Description: single chemical compound
STRUCTURE Formula: C40H26BaN4O8S2
Molecular Weight: 892.1134
SMILES: [O-]S(C1=C(/N=N/C3=C(O)C=CC4=C3C=CC=C4)C=CC2=C1C=CC=C2)(=O)=O.O=S(C5=C(/N=N/C7=C(O)C=CC8=C7C=CC=C8)C=CC6=C5C=CC=C6)([O-])=O.[Ba+2]
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Chemical Name: Carbamic acid, monoammonium salt
IUPAC Name: ammonium carbamate
CAS RN: 1111-78-0
Description: single chemical compound
STRUCTURE Formula: CH6N2O2
Molecular Weight: 78.0705
SMILES: O=C(N)[O-].[NH4+]
Note: parent [463-77-4]

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Chemical Name: Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
IUPAC Name: 3-hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate
CAS RN: 1115-20-4
Description: single chemical compound
STRUCTURE Formula: C10H20O4
Molecular Weight: 204.2634
SMILES: O=C(OCC(C)(C)CO)C(C)(C)CO
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Chemical Name: Aluminum, tributyl-
IUPAC Name: tributylaluminum
CAS RN: 1116-70-7
Description: single chemical compound
STRUCTURE Formula: C12H27Al
Molecular Weight: 198.3243
SMILES: CCCC[Al](CCCC)CCCC
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Chemical Name: Aluminum, trihexyl-
IUPAC Name: trihexylaluminum
CAS RN: 1116-73-0
Description: single chemical compound
STRUCTURE Formula: C18H39Al
Molecular Weight: 282.4838
SMILES: CCCCCC[Al](CCCCCC)CCCCCC
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Chemical Name: Octanamide, N,N-dimethyl-
IUPAC Name: N,N-dimethyloctanamide
CAS RN: 1118-92-9
Description: single chemical compound
STRUCTURE Formula: C10H21NO
Molecular Weight: 171.2798
SMILES: O=C(N(C)C)CCCCCCC
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Chemical Name: Pentanedioic acid, dimethyl ester
IUPAC Name: dimethyl glutarate
CAS RN: 1119-40-0
Description: single chemical compound
STRUCTURE Formula: C7H12O4
Molecular Weight: 160.1678
SMILES: COC(=O)CCCC(=O)OC
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Chemical Name: Undecane
IUPAC Name: undecane
CAS RN: 1120-21-4
Description: single chemical compound
STRUCTURE Formula: C11H24
Molecular Weight: 156.3083
SMILES: CCCCCCCCCCC
Note:

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