Summary

IMPPAT Phytochemical identifier: IMPHY014261

Phytochemical name: Methyl 2-(2,5-dihydroxyphenyl)acetate

Synonymous chemical names:
2,5-dihydroxyphenyl acetic acid methyl ester

External chemical identifiers:
CID:13790504, SureChEMBL:SCHEMBL3545527

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Chemical structure information

SMILES:
COC(=O)Cc1cc(O)ccc1O

InChI:
InChI=1S/C9H10O4/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4,10-11H,5H2,1H3

InChIKey:
ULASCVJUGWDMFN-UHFFFAOYSA-N

DeepSMILES:
COC=O)CcccO)ccc6O

Functional groups:
COC(C)=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: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.987

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Chemical structure download