Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008642

Phytochemical name: Benzyl methyl ether

Synonymous chemical names:
benzyl methyl ether

External chemical identifiers:
CID:CID_10869, ZINC:ZINC000001586379, FDASRS:F22RLS78BD, SureChEMBL:SCHEMBL794, MolPort-001-767-291

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Chemical structure information

SMILES:
COCc1ccccc1

InChI:
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey:
GQKZBCPTCWJTAS-UHFFFAOYSA-N

DeepSMILES:
COCcccccc6

Functional groups:
COC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP008587

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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: Benzylethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.498

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Chemical structure download