Computational Toxicology Research Program

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Chemical Name: Carbonic acid, compd. with guanidine (1:2)
IUPAC Name: carbonic acid - guanidine (2:1)
CAS RN: 593-85-1
Description: single chemical compound
STRUCTURE Formula: C3H9N3O6
Molecular Weight: 183.1201
SMILES: N=C(N)N.O=C(O)O.O=C(O)O
Note:

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Chemical Name: Stannane, tetraphenyl-
IUPAC Name: tetraphenylstannane
CAS RN: 595-90-4
Description: single chemical compound
STRUCTURE Formula: C24H20Sn
Molecular Weight: 427.1256
SMILES: C1=CC=CC=C1[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
Note:

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Chemical Name: Phosphorothioic acid, O,O,O-triphenyl ester
IUPAC Name: O,O,O-triphenyl thiophosphate
CAS RN: 597-82-0
Description: single chemical compound
STRUCTURE Formula: C18H15O3PS
Molecular Weight: 342.3487
SMILES: S=P(OC2=CC=CC=C2)(OC3=CC=CC=C3)OC1=CC=CC=C1
Note:

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Chemical Name: Carbonic acid, dimethyl ester
IUPAC Name: dimethyl carbonate
CAS RN: 616-38-6
Description: single chemical compound
STRUCTURE Formula: C3H6O3
Molecular Weight: 90.0779
SMILES: O=C(OC)OC
Note:

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Chemical Name: 2-Butenedioic acid (2Z)-, dicyclohexyl ester
IUPAC Name: dicyclohexyl (2Z)-but-2-enedioate
CAS RN: 621-13-6
Description: single chemical compound
STRUCTURE Formula: C16H24O4
Molecular Weight: 280.3594
SMILES: O=C(OC1CCCCC1)C=C/C(OC2CCCCC2)=O
Note: stereochem

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Chemical Name: Benzene, 1-ethyl-4-methyl-
IUPAC Name: 1-ethyl-4-methylbenzene
CAS RN: 622-96-8
Description: single chemical compound
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: CC1=CC=C(CC)C=C1
Note:

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Chemical Name: Piperidine, 3-methyl-
IUPAC Name: 3-methylpiperidine
CAS RN: 626-56-2
Description: single chemical compound
STRUCTURE Formula: C6H13N
Molecular Weight: 99.1741
SMILES: CC1CNCCC1
Note:

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Chemical Name: Acetic acid, ammonium salt
IUPAC Name: ammonium acetate
CAS RN: 631-61-8
Description: single chemical compound
STRUCTURE Formula: C2H7NO2
Molecular Weight: 77.0825
SMILES: [NH4+].[O-]C(C)=O
Note: parent [64-19-7]

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Chemical Name: Propane, 2-ethoxy-2-methyl-
IUPAC Name: tert-butyl ethyl ether
CAS RN: 637-92-3
Description: single chemical compound
STRUCTURE Formula: C6H14O
Molecular Weight: 102.1748
SMILES: O(C(C)(C)C)CC
Note:

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Chemical Name: L-Lysine, monohydrochloride
IUPAC Name: L-lysine hydrochloride
CAS RN: 657-27-2
Description: single chemical compound
STRUCTURE Formula: C6H15ClN2O2
Molecular Weight: 182.6485
SMILES: O=C(O)[C@H](CCCCN)N.Cl
Note: stereochem, parent [56-87-1]

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Chemical Name: 1-Buten-3-yne
IUPAC Name: but-1-en-3-yne
CAS RN: 689-97-4
Description: single chemical compound
STRUCTURE Formula: C4H4
Molecular Weight: 52.0746
SMILES: C=CC#C
Note:

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