Summary

IMPPAT Phytochemical identifier: IMPHY009321

Phytochemical name: 1,2,4-Trimethoxybenzene

Synonymous chemical names:
1,2,4-trimethoxybenzene

External chemical identifiers:
CID:67284, ChEMBL:CHEMBL1668605, ChEBI:167092, ZINC:ZINC000000391982, FDASRS:3KU3WD07SS, SureChEMBL:SCHEMBL481491, MolPort-001-768-704

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Chemical structure information

SMILES:
COc1ccc(c(c1)OC)OC

InChI:
InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3

InChIKey:
AGIQIOSHSMJYJP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)OC)))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: Phenol ethers

ClassyFire Subclass: Anisoles

NP-Likeness score: -0.182

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Chemical structure download