Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003975

Phytochemical name: 1,2-Dimethoxybenzene

Synonymous chemical names:
veratrole, veratrol, 1,2-Dimethoxybenzene, Veratrole, 1,2-dimethoxybenzene (veratrole), 1,2-dimethoxybenzene, 1,2-dimethoxy-benzene

External chemical identifiers:
CID:CID_7043, ChEMBL:CHEMBL1668603, ChEBI:CHEBI:59114, ZINC:ZINC000000388251, FDASRS:61WJZ2Q41I, SureChEMBL:SCHEMBL105872, MolPort-001-768-564

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Chemical structure information

SMILES:
COc1ccccc1OC

InChI:
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

InChIKey:
ABDKAPXRBAPSQN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC

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: Benzene and substituted derivatives

ClassyFire Subclass: Methoxybenzenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: -0.181

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Chemical structure download