Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002736

Phytochemical name: 1-(2,4-Dihydroxy-3-methylphenyl)ethanone

Synonymous chemical names:
(m) 2,4-dihydroxy-3-methylacetophenne

External chemical identifiers:
CID:CID_592139, ZINC:ZINC000000163302, SureChEMBL:SCHEMBL334851, MolPort-001-765-824

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Chemical structure information

SMILES:
CC(=O)c1ccc(c(c1O)C)O

InChI:
InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3

InChIKey:
KMTLZBUHQPQFAV-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6O))C))O

Functional groups:
cO, cC(C)=O

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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: Polyketides

NP-Likeness score: 0.696

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Chemical structure download