Summary

IMPPAT Phytochemical identifier: IMPHY015379

Phytochemical name: 4-Methoxyphenylacetic acid

Synonymous chemical names:
4-methoxyphenylacetic acid

External chemical identifiers:
CID:7690, ChEMBL:CHEMBL1760597, ChEBI:55501, ZINC:ZINC000000157067, FDASRS:AJP2V8U5K6, SureChEMBL:SCHEMBL240822, MolPort-000-004-522

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Chemical structure information

SMILES:
COc1ccc(cc1)CC(=O)O

InChI:
InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChIKey:
NRPFNQUDKRYCNX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))CC=O)O

Functional groups:
CC(=O)O, cOC

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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: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.135

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Chemical structure download