Summary

IMPPAT Phytochemical identifier: IMPHY012629

Phytochemical name: 2,4,5-Trimethylbenzyl alcohol

Synonymous chemical names:
2,4,5-trimethyl benzyl alcohol

External chemical identifiers:
CID:583494, ZINC:ZINC000002149668, SureChEMBL:SCHEMBL394846, MolPort-001-794-300

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Chemical structure information

SMILES:
OCc1cc(C)c(cc1C)C

InChI:
InChI=1S/C10H14O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5,11H,6H2,1-3H3

InChIKey:
GHDQBJLOOLNHCJ-UHFFFAOYSA-N

DeepSMILES:
OCcccC)ccc6C)))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: Benzene and substituted derivatives

ClassyFire Subclass: Benzyl alcohols

NP-Likeness score: -0.067

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Chemical structure download