Summary

IMPPAT Phytochemical identifier: IMPHY006138

Phytochemical name: Anisole

Synonymous chemical names:
anisol, anisole

External chemical identifiers:
CID:7519, ChEMBL:CHEMBL278024, ChEBI:16579, ZINC:ZINC000000897131, FDASRS:B3W693GAZH, SureChEMBL:SCHEMBL1205, MolPort-000-219-450

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Chemical structure information

SMILES:
COc1ccccc1

InChI:
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey:
RDOXTESZEPMUJZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6

Functional groups:
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-Likeness score: -0.498

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Chemical structure download