Summary

IMPPAT Phytochemical identifier: IMPHY012070

Phytochemical name: o-Xylene

Synonymous chemical names:
1,2-dimethyl benzene, 1,2-dimethylbenzene, o-oxylene, o-xylene, o-xylenec, xylene, ortho

External chemical identifiers:
CID:7237, ChEMBL:CHEMBL45005, ChEBI:28063, ZINC:ZINC000000968282, FDASRS:Z2474E14QP, SureChEMBL:SCHEMBL772, MolPort-016-899-217

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Chemical structure information

SMILES:
Cc1ccccc1C

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

InChIKey:
CTQNGGLPUBDAKN-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6C

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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: Shikimates and Phenylpropanoids

NP-Likeness score: -0.694

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Chemical structure download