(Q82601971)

English

4-[(3Z,5E)-3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl](~2~H_4_)benzoic acid

chemical compound

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Statements

type of chemical entity

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chemical compound

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377.131362944 dalton

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based on heuristic

inferred from isomeric SMILES

stereoisomer of

4-[(3E,5E)-3,5-Bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl](~2~H_4_)benzoic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₁H₁₅N₃O₄

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canonical SMILES

[2H]c1c([2H])c(N2N/C(=C3/C=CC=CC3=O)N/C2=C2/C=CC=CC2=O)c([2H])c([2H])c1C(=O)O

1 reference

based on heuristic

inferred from InChI

isomeric SMILES

[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])N2/C(=C/3\C=CC=CC3=O)/N/C(=C/4\C=CC=CC4=O)/N2)[2H]

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Identifiers

InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)/b19-15-,20-16+/i9D,10D,11D,12D

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FMSOAWSKCWYLBB-YLSDLHDVSA-N

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CAS Registry Number

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DSSTox substance ID

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matched by identifier from

FMSOAWSKCWYLBB-YLSDLHDVSA-N

DSSTOX compound identifier

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