Summary

IMPPAT Phytochemical identifier: IMPHY009356

Phytochemical name: 4-Hydroxybenzaldehyde

Synonymous chemical names:
4-hydroxybenzaldehyde, benzaldehyde, 4-hydroxy, p-hydroxybenzaldehyde

External chemical identifiers:
CID:126, ChEMBL:CHEMBL14193, ChEBI:17597, ZINC:ZINC000000156709, FDASRS:O1738X3Y38, SureChEMBL:SCHEMBL37193, MolPort-000-871-206

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)O

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

InChIKey:
RGHHSNMVTDWUBI-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: 0.823

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Chemical structure download