Summary

IMPPAT Phytochemical identifier: IMPHY009946

Phytochemical name: Benzaldehyde

Synonymous chemical names:
benaldehyde, benzalde hyde, benzaldeh yde, benzaldehyd, benzaldehyde, benzaldehyde (artificial essential oil of almond), benzaldehyde*, benzaldehye, benzaldelyde, benzaldeyde, benzaldeyhyde, benzoic aldehyde

External chemical identifiers:
CID:240, ChEMBL:CHEMBL15972, ChEBI:17169, ZINC:ZINC000000895145, FDASRS:TA269SD04T, SureChEMBL:SCHEMBL573

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Chemical structure information

SMILES:
O=Cc1ccccc1

InChI:
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

InChIKey:
HUMNYLRZRPPJDN-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6

Functional groups:
cC=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: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.106

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Covalent inhibitor information

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Chemical structure download