Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013330

Phytochemical name: 3,4-Dimethylphenol

Synonymous chemical names:
3.4-xylenol

External chemical identifiers:
CID:CID_7249, ChEMBL:CHEMBL192008, ChEBI:CHEBI:39839, ZINC:ZINC000001576886, FDASRS:4L479F5JU6, SureChEMBL:SCHEMBL125704, MolPort-001-791-603

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Chemical structure information

SMILES:
Oc1ccc(c(c1)C)C

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

InChIKey:
YCOXTKKNXUZSKD-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C))C

Functional groups:
cO

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP000014

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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: 0.075

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Chemical structure download