Summary

IMPPAT Phytochemical identifier: IMPHY007062

Phytochemical name: 2-Methoxybenzaldehyde

Synonymous chemical names:
o-anisaldehyde

External chemical identifiers:
CID:8658, ChEMBL:CHEMBL396295, ChEBI:172139, ZINC:ZINC000001090557, FDASRS:7CP821WF2W, SureChEMBL:SCHEMBL66490, MolPort-000-871-212

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Chemical structure information

SMILES:
O=Cc1ccccc1OC

InChI:
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

InChIKey:
PKZJLOCLABXVMC-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6OC

Functional groups:
cC=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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: -0.172

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Covalent inhibitor information

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Chemical structure download