Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51574
Common Name:	o-xylene
Systematic Name:	1,2-xylene
RefMet Name:	o-Xylene
Synonyms:	1,2-Dimethylbenzol; 1,2-dimethylbenzene; 2-xylene; 3,4-xylene; o-Xylol [PubChem Synonyms]
Exact Mass:	106.0782 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H10
InChIKey:	CTQNGGLPUBDAKN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Xylenes [C0004208]
ClassyFire direct parent:	o-Xylenes [C0004210]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccccc1C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7237
CHEBI ID:	28063
HMDB ID:	HMDB0059851
BMRB ID:	bmse000526
MetaCyc ID:	CPD-1421
Plant Metabolite Hub(Pmhub):	MS000016675

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y