Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46394
Common Name:	Toluene
Systematic Name:	methylbenzene
RefMet Name:	Toluene
Synonyms:	[PubChem Synonyms]
Exact Mass:	92.0626 (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:	C7H8
InChIKey:	YXFVVABEGXRONW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Toluenes [C0001091]
ClassyFire direct parent:	Toluenes [C0001091]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1140
CHEBI ID:	17578
HMDB ID:	HMDB0034168
KEGG ID:	C01455
Chemspider ID:	1108
MetaCyc ID:	TOLUENE
EPA CompTox DB:	DTXCID501360
Plant Metabolite Hub(Pmhub):	MS000017250

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