Summary

IMPPAT Phytochemical identifier: IMPHY006952

Phytochemical name: m-Xylene

Synonymous chemical names:
1,3-dimethyl benzene, 1,3-dimethyl-benzene, 1,3-dimethylbenzene, m-xylene

External chemical identifiers:
CID:7929, ChEMBL:CHEMBL286727, ChEBI:28488, ZINC:ZINC000000968281, FDASRS:O9XS864HTE, SureChEMBL:SCHEMBL28189, MolPort-003-926-319

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Chemical structure information

SMILES:
Cc1cccc(c1)C

InChI:
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

InChIKey:
IVSZLXZYQVIEFR-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)C

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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-Likeness score: -0.862

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Chemical structure download