Summary

IMPPAT Phytochemical identifier: IMPHY013832

Phytochemical name: 3,4,5-Trimethoxytoluene

Synonymous chemical names:
1,2,3-trimethoxy-5-methylbenzene, 3,4,5-trimethoxytoluene

External chemical identifiers:
CID:80922, ChEMBL:CHEMBL156710, ChEBI:81354, ZINC:ZINC000000391984, SureChEMBL:SCHEMBL171116, MolPort-001-758-027

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)C

InChI:
InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3

InChIKey:
KCIZTNZGSBSSRM-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC))))C

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: 0.07

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Chemical structure download