Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005568

Phytochemical name: 4-Methoxyphenol

Synonymous chemical names:
p-Guaiacol, 4-methoxyphenol

External chemical identifiers:
CID:CID_9015, ChEMBL:CHEMBL544, ChEBI:CHEBI:69441, ZINC:ZINC000000001684, FDASRS:6HT8U7K3AM, SureChEMBL:SCHEMBL21009, MolPort-000-145-974

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Chemical structure information

SMILES:
COc1ccc(cc1)O

InChI:
InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChIKey:
NWVVVBRKAWDGAB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))O

Functional groups:
cO, cOC

Link to spectral information:
MSBNK-Athens_Univ-AU508001, MSBNK-Athens_Univ-AU508004, MSBNK-Athens_Univ-AU508005, MSBNK-Athens_Univ-AU508006, MSBNK-Athens_Univ-AU508007, MSBNK-Athens_Univ-AU508008, MSBNK-Athens_Univ-AU508009, MSBNK-Athens_Univ-AU508010

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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: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.371

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Chemical structure download