Summary

IMPPAT Phytochemical identifier: IMPHY006940

Phytochemical name: 3,4-Dihydroxybenzaldehyde

Synonymous chemical names:
3,4-dihydroxy-benzoic-aldehyde, 3,4-dihydroxybenzaldehyde, benzaldehyde, 3-4-dihydroxy, protocatechualdehyde, protocatechuic aldehyde

External chemical identifiers:
CID:8768, ChEMBL:CHEMBL222021, ChEBI:50205, ZINC:ZINC000000013245, FDASRS:4PVP2HCH4T, SureChEMBL:SCHEMBL36350, MolPort-000-672-422

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Chemical structure information

SMILES:
O=Cc1ccc(c(c1)O)O

InChI:
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

InChIKey:
IBGBGRVKPALMCQ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)O))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: 1.104

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Covalent inhibitor information

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Chemical structure download