Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002213

Phytochemical name: 4-Hydroxybenzaldehyde

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

External chemical identifiers:
CID:CID_126, ChEMBL:CHEMBL14193, ChEBI: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

Link to spectral information:
MSBNK-Eawag-EQ01149754, MSBNK-Osaka_Univ-OUF00424, MSBNK-MetaboLights-ML001651, MSBNK-GL_Sciences_Inc-GLS00054, MSBNK-Eawag-EQ01149759, MSBNK-Eawag-EQ01149758, MSBNK-Eawag-EQ01149757, MSBNK-Eawag-EQ01149756, MSBNK-Eawag-EQ01149755, MSBNK-Eawag-EQ01149753, MSBNK-Eawag-EQ01149752, MSBNK-Eawag-EQ01149751, MSBNK-Eawag-EQ01149701, MSBNK-Eawag-EQ01149703, MSBNK-Eawag-EQ01149704, MSBNK-Eawag-EQ01149705, MSBNK-Eawag-EQ01149702, MSBNK-Eawag-EQ01149707, MSBNK-Eawag-EQ01149708, MSBNK-Eawag-EQ01149709, MSBNK-Eawag-EQ01149706

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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