Computational Toxicology Research Program

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Chemical Name: 2,5-Furandione, dihydro-
IUPAC Name: dihydrofuran-2,5-dione
CAS RN: 108-30-5
Description: single chemical compound
STRUCTURE Formula: C4H4O3
Molecular Weight: 100.0728
SMILES: O=C1OC(=O)CC1
Note:

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Chemical Name: Propanedioic acid, dimethyl ester
IUPAC Name: dimethyl malonate
CAS RN: 108-59-8
Description: single chemical compound
STRUCTURE Formula: C5H8O4
Molecular Weight: 132.1146
SMILES: O=C(OC)CC(OC)=O
Note:

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Chemical Name: Morpholine, 4-methyl-
IUPAC Name: 4-methylmorpholine
CAS RN: 109-02-4
Description: single chemical compound
STRUCTURE Formula: C5H11NO
Molecular Weight: 101.1469
SMILES: CN1CCOCC1
Note:

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Chemical Name: Furan
IUPAC Name: furan
CAS RN: 110-00-9
Description: single chemical compound
STRUCTURE Formula: C4H4O
Molecular Weight: 68.074
SMILES: C1=COC=C1
Note:

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Chemical Name: 1-Heptanol
IUPAC Name: heptan-1-ol
CAS RN: 111-70-6
Description: single chemical compound
STRUCTURE Formula: C7H16O
Molecular Weight: 116.2013
SMILES: CCCCCCCO
Note:

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Chemical Name: Hexadecanoic acid, methyl ester
IUPAC Name: methyl palmitate
CAS RN: 112-39-0
Description: single chemical compound
STRUCTURE Formula: C17H34O2
Molecular Weight: 270.4507
SMILES: O=C(OC)CCCCCCCCCCCCCCC
Note:

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Chemical Name: 1,3-Propanediol, 2-amino-2-ethyl-
IUPAC Name: 2-amino-2-ethylpropane-1,3-diol
CAS RN: 115-70-8
Description: single chemical compound
STRUCTURE Formula: C5H13NO2
Molecular Weight: 119.1622
SMILES: OCC(N)(CC)CO
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Chemical Name: 2,4-Imidazolidinedione, 1,3-dichloro-5,5-dimethyl-
IUPAC Name: 1,3-dichloro-5,5-dimethylimidazolidine-2,4-dione
CAS RN: 118-52-5
Description: single chemical compound
STRUCTURE Formula: C5H6Cl2N2O2
Molecular Weight: 197.0193
SMILES: O=C(N(C(C1=O)(C)C)Cl)N1Cl
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Chemical Name: Benzene, 1-methoxy-4-methyl-2-nitro-
IUPAC Name: 1-methoxy-4-methyl-2-nitrobenzene
CAS RN: 119-10-8
Description: single chemical compound
STRUCTURE Formula: C8H9NO3
Molecular Weight: 167.162
SMILES: [O-][N+](C1=CC(C)=CC=C1OC)=O
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Chemical Name: Benzoic acid, phenylmethyl ester
IUPAC Name: benzyl benzoate
CAS RN: 120-51-4
Description: single chemical compound
STRUCTURE Formula: C14H12O2
Molecular Weight: 212.2439
SMILES: O=C(OCC2=CC=CC=C2)C1=CC=CC=C1
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Chemical Name: Cyclopentanone
IUPAC Name: cyclopentanone
CAS RN: 120-92-3
Description: single chemical compound
STRUCTURE Formula: C5H8O
Molecular Weight: 84.1164
SMILES: O=C1CCCC1
Note:

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Chemical Name: 2-Imidazolidinone
IUPAC Name: imidazolidin-2-one
CAS RN: 120-93-4
Description: single chemical compound
STRUCTURE Formula: C3H6N2O
Molecular Weight: 86.0925
SMILES: O=C1NCCN1
Note:

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Chemical Name: Benzene, 1-chloro-3-nitro-
IUPAC Name: 1-chloro-3-nitrobenzene
CAS RN: 121-73-3
Description: single chemical compound
STRUCTURE Formula: C6H4ClNO2
Molecular Weight: 157.5545
SMILES: ClC1=CC([N+](=O)[O-])=CC=C1
Note:

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Chemical Name: Heptanal, 2-(phenylmethylene)-
IUPAC Name: (2E)-2-benzylideneheptanal
CAS RN: 122-40-7
Description: mixture or formulation
STRUCTURE Formula: C14H18O
Molecular Weight: 202.2921
SMILES: O=C/C(CCCCC)=C/C1=CC=CC=C1
Note: mixture of Z,E isomers, structure shown E, stereochem

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Chemical Name: 1,4-Piperazinediethanol
IUPAC Name: 2,2'-piperazine-1,4-diyldiethanol
CAS RN: 122-96-3
Description: single chemical compound
STRUCTURE Formula: C8H18N2O2
Molecular Weight: 174.2407
SMILES: OCCN1CCN(CCO)CC1
Note:

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Chemical Name: 4-Nonanol, 2,6,8-trimethyl-
IUPAC Name: 2,6,8-trimethylnonan-4-ol
CAS RN: 123-17-1
Description: single chemical compound
STRUCTURE Formula: C12H26O
Molecular Weight: 186.3342
SMILES: OC(CC(C)CC(C)C)CC(C)C
Note:

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Chemical Name: Octadecanoic acid, 2,3-dihydroxypropyl ester
IUPAC Name: 2,3-dihydroxypropyl stearate
CAS RN: 123-94-4
Description: single chemical compound
STRUCTURE Formula: C21H42O4
Molecular Weight: 358.5558
SMILES: O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 2-Propen-1-amine, N-2-propenyl-
IUPAC Name: N-allylprop-2-en-1-amine
CAS RN: 124-02-7
Description: single chemical compound
STRUCTURE Formula: C6H11N
Molecular Weight: 97.1582
SMILES: N(CC=C)CC=C
Note:

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Chemical Name: 2,4-Imidazolidinedione, 3-bromo-1-chloro-5,5-dimethyl-
IUPAC Name: 3-bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione
CAS RN: 126-06-7
Description: single chemical compound
STRUCTURE Formula: C5H6BrClN2O2
Molecular Weight: 241.4703
SMILES: O=C(N1Br)N(Cl)C(C)(C)C1=O
Note:

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