Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000648

Phytochemical name: Benzaldehyde

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

External chemical identifiers:
CID:CID_240, ChEMBL:CHEMBL15972, ChEBI: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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS000801, MSBNK-Fac_Eng_Univ_Tokyo-JP003416

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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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Chemical structure download