Metabolomics Structure Database

 
MW REGNO: 46394
Common Name:Toluene
Systematic Name:methylbenzene
RefMet Name:Toluene
Synonyms: [PubChem Synonyms]
Exact Mass:
92.0626 (neutral)    Calculate m/z:
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]
Massbank MS spectra:View MS spectra
SMILES:Cc1ccccc1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 98.48 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 2.00  
Molar Refractivity: 31.18  
Fraction sp3 Carbons: 0.14  
sp3 Carbons: 1  

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

  logo