Summary

IMPPAT Phytochemical identifier: IMPHY016367

Phytochemical name: 3-Hydroxybenzaldehyde

Synonymous chemical names:
3-hydroxybenzaldehyde

External chemical identifiers:
CID:101, ChEMBL:CHEMBL243816, ChEBI:16207, ZINC:ZINC000000901630, FDASRS:8Z2819J40E, SureChEMBL:SCHEMBL35726, MolPort-000-871-189

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Chemical structure information

SMILES:
O=Cc1cccc(c1)O

InChI:
InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H

InChIKey:
IAVREABSGIHHMO-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)O

Functional groups:
cC=O, cO

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.652

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Chemical structure download