Summary

IMPPAT Phytochemical identifier: IMPHY016403

Phytochemical name: 3,4,5-Trimethylphenol

Synonymous chemical names:
3,4,5-trimethylphenol

External chemical identifiers:
CID:10696, ChEBI:38896, ZINC:ZINC000001692501, FDASRS:8S1I71213X, SureChEMBL:SCHEMBL253926

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Chemical structure information

SMILES:
Oc1cc(C)c(c(c1)C)C

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

InChIKey:
FDQQNNZKEJIHMS-UHFFFAOYSA-N

DeepSMILES:
OcccC)ccc6)C))C

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: 0.489

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Chemical structure download