Computational Toxicology Research Program

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Chemical Name: 2-Butenedioic acid (2Z)-, monobutyl ester
IUPAC Name: (2Z)-4-butoxy-4-oxobut-2-enoic acid
CAS RN: 925-21-3
Description: single chemical compound
STRUCTURE Formula: C8H12O4
Molecular Weight: 172.1785
SMILES: O=C(O)/C=CC(OCCCC)=O
Note: stereochem

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Chemical Name: 2-Butene, 1,3-dichloro-
IUPAC Name: (2Z)-1,3-dichlorobut-2-ene
CAS RN: 926-57-8
Description: mixture or formulation
STRUCTURE Formula: C4H6Cl2
Molecular Weight: 124.9964
SMILES: ClC/C=C(Cl)/C
Note: mixture of Z,E isomers, structure shown Z, stereochem

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Chemical Name: Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl 2,2-dimethylpropaneperoxoate
CAS RN: 927-07-1
Description: single chemical compound
STRUCTURE Formula: C9H18O3
Molecular Weight: 174.2374
SMILES: O=C(OOC(C)(C)C)C(C)(C)C
Note:

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Chemical Name: Glycine, N-(carboxymethyl)-, disodium salt
IUPAC Name: disodium 2,2'-iminodiacetate
CAS RN: 928-72-3
Description: single chemical compound
STRUCTURE Formula: C4H5NNa2O4
Molecular Weight: 177.0663
SMILES: O=C(CNCC([O-])=O)[O-].[Na+].[Na+]
Note: parent [142-73-4]

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Chemical Name: Ethanol, 2-(2-aminoethoxy)-
IUPAC Name: 2-(2-aminoethoxy)ethanol
CAS RN: 929-06-6
Description: single chemical compound
STRUCTURE Formula: C4H11NO2
Molecular Weight: 105.1356
SMILES: OCCOCCN
Note:

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Chemical Name: Benzenethiol, sodium salt
IUPAC Name: sodium benzenethiolate
CAS RN: 930-69-8
Description: single chemical compound
STRUCTURE Formula: C6H5NaS
Molecular Weight: 132.1587
SMILES: [S-]C1=CC=CC=C1.[Na+]
Note: parent [108-98-5]

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Chemical Name: Benzaldehyde, 4-(1,1-dimethylethyl)-
IUPAC Name: 4-tert-butylbenzaldehyde
CAS RN: 939-97-9
Description: single chemical compound
STRUCTURE Formula: C11H14O
Molecular Weight: 162.2283
SMILES: O=CC1=CC=C(C(C)(C)C)C=C1
Note:

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Chemical Name: Azacyclotridecan-2-one
IUPAC Name: azacyclotridecan-2-one
CAS RN: 947-04-6
Description: single chemical compound
STRUCTURE Formula: C12H23NO
Molecular Weight: 197.3171
SMILES: O=C1NCCCCCCCCCCC1
Note:

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Chemical Name: Borane, triphenyl-
IUPAC Name: triphenylborane
CAS RN: 960-71-4
Description: single chemical compound
STRUCTURE Formula: C18H15B
Molecular Weight: 242.1227
SMILES: B(C2=CC=CC=C2)(C3=CC=CC=C3)C1=CC=CC=C1
Note:

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Chemical Name: Stannane, trichloromethyl-
IUPAC Name: trichloro(methyl)stannane
CAS RN: 993-16-8
Description: single chemical compound
STRUCTURE Formula: CH3Cl3Sn
Molecular Weight: 240.1035
SMILES: Cl[Sn](Cl)(C)Cl
Note:

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Chemical Name: Phosphonothioic dichloride, ethyl-
IUPAC Name: ethylphosphonothioic dichloride
CAS RN: 993-43-1
Description: single chemical compound
STRUCTURE Formula: C2H5Cl2PS
Molecular Weight: 163.0059
SMILES: ClP(Cl)(CC)=S
Note:

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Chemical Name: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt
IUPAC Name: Sodium 2-hydroxy-1,2,3-propanetricarboxylate
CAS RN: 994-36-5
Description: mixture or formulation
STRUCTURE Formula: C6H7NaO7
Molecular Weight: 214.1054
SMILES: O=C(O)CC(C(O)=O)(O)CC([O-])=O.[Na+]
Note: CASRN refers to a chemical with an unknown number of Na, structure shown mono- [18996-35-5], parent [77-92-9]

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Chemical Name: Silanamine, 1,1,1-trimethyl-N-(trimethylsilyl)-
IUPAC Name: 1,1,1-trimethyl-N-(trimethylsilyl)silanamine
CAS RN: 999-97-3
Description: single chemical compound
STRUCTURE Formula: C6H19NSi2
Molecular Weight: 161.3928
SMILES: N([Si](C)(C)C)[Si](C)(C)C
Note:

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Chemical Name: Urea, (hydroxymethyl)-
IUPAC Name: 1-(hydroxymethyl)urea
CAS RN: 1000-82-4
Description: single chemical compound
STRUCTURE Formula: C2H6N2O2
Molecular Weight: 90.0812
SMILES: O=C(N)NCO
Note:

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Chemical Name: Decanoic acid, sodium salt
IUPAC Name: sodium decanoate
CAS RN: 1002-62-6
Description: single chemical compound
STRUCTURE Formula: C10H19NaO2
Molecular Weight: 194.2464
SMILES: O=C([O-])CCCCCCCCC.[Na+]
Note: parent [334-48-5]

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Chemical Name: Decane, 1-chloro-
IUPAC Name: 1-chlorodecane
CAS RN: 1002-69-3
Description: single chemical compound
STRUCTURE Formula: C10H21Cl
Molecular Weight: 176.7267
SMILES: ClCCCCCCCCCC
Note:

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Chemical Name: Octadecanoic acid, ammonium salt
IUPAC Name: ammonium stearate
CAS RN: 1002-89-7
Description: single chemical compound
STRUCTURE Formula: C18H39NO2
Molecular Weight: 301.5078
SMILES: O=C([O-])CCCCCCCCCCCCCCCCC.[NH4+]
Note: parent [57-11-4]

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