Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009846

Phytochemical name: 1,3-Dimethoxybenzene

Synonymous chemical names:
1,3-dimethoxy benzene, m-dimethoxybenzene, 1,3-Dimethoxybenzene, 1,3-dimethoxybenzene, Resorcinol dimethyl ether, resorcinol dimethylether, resorcinol dimethyl ether

External chemical identifiers:
CID:CID_9025, ChEMBL:CHEMBL2252486, ChEBI:CHEBI:89853, ZINC:ZINC000000388167, FDASRS:2694Z07HQY, SureChEMBL:SCHEMBL9350, MolPort-001-757-279

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Chemical structure information

SMILES:
COc1cccc(c1)OC

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

InChIKey:
DPZNOMCNRMUKPS-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OC

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-Likeness score: -0.433

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Chemical structure download