Summary

IMPPAT Phytochemical identifier: IMPHY017280

Phytochemical name: 3-Methylcatechol

Synonymous chemical names:
3-methylcatechol

External chemical identifiers:
CID:340, ChEMBL:CHEMBL1173328, ChEBI:18404, ZINC:ZINC000013512198, FDASRS:0HUZ4Q9R8C, SureChEMBL:SCHEMBL67369, MolPort-001-766-712

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Chemical structure information

SMILES:
Oc1c(C)cccc1O

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

InChIKey:
PGSWEKYNAOWQDF-UHFFFAOYSA-N

DeepSMILES:
OccC)cccc6O

Functional groups:
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-Likeness score: 0.633

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Chemical structure download