Summary

IMPPAT Phytochemical identifier: IMPHY015147

Phytochemical name: 1,2,3-Trimethoxybenzene

Synonymous chemical names:
1, 2, 3-trimethoxybenzene

External chemical identifiers:
CID:12462, ChEBI:86529, ZINC:ZINC000000152503, FDASRS:MRE1O894FG, SureChEMBL:SCHEMBL151213, MolPort-001-761-442

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Chemical structure information

SMILES:
COc1c(OC)cccc1OC

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

InChIKey:
CRUILBNAQILVHZ-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC

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: 0.019

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Chemical structure download