Summary

IMPPAT Phytochemical identifier: IMPHY012143

Phytochemical name: Phenylglyoxal

Synonymous chemical names:
phenylglyoxal

External chemical identifiers:
CID:14090, ChEMBL:CHEMBL233632, ChEBI:88868, ZINC:ZINC000001634211, FDASRS:N45G3015PA, SureChEMBL:SCHEMBL57493, MolPort-001-780-021

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Chemical structure information

SMILES:
O=CC(=O)c1ccccc1

InChI:
InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H

InChIKey:
OJUGVDODNPJEEC-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)cccccc6

Functional groups:
cC(=O)C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylacetaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.002

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Chemical structure download