Summary

IMPPAT Phytochemical identifier: IMPHY016320

Phytochemical name: 2,4,6-Trimethylphenol

Synonymous chemical names:
2,4,6-trimethylphenol, mesitol

External chemical identifiers:
CID:10698, ChEMBL:CHEMBL108930, ZINC:ZINC000000967332, FDASRS:FPZ32614N6, SureChEMBL:SCHEMBL36529, MolPort-000-656-251

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Chemical structure information

SMILES:
Cc1cc(C)c(c(c1)C)O

InChI:
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChIKey:
BPRYUXCVCCNUFE-UHFFFAOYSA-N

DeepSMILES:
CcccC)ccc6)C))O

Functional groups:
cO

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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: Phenols

ClassyFire Subclass: Cresols

NP-Likeness score: 0.002

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Chemical structure download