Summary

IMPPAT Phytochemical identifier: IMPHY006049

Phytochemical name: 2,5-Dimethylphenol

Synonymous chemical names:
2,5-dimethylphenol, 2,5-xylenol

External chemical identifiers:
CID:7267, ChEMBL:CHEMBL192591, ZINC:ZINC000001641024, FDASRS:XH3E3564KX, SureChEMBL:SCHEMBL92202, MolPort-001-791-599

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Chemical structure information

SMILES:
Cc1ccc(c(c1)O)C

InChI:
InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

InChIKey:
NKTOLZVEWDHZMU-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)O))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: Xylenes

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 0.026

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Chemical structure download