Metabolomics Structure Database

 
MW REGNO: 49665
Common Name:o-toluidine
Systematic Name:2-methylaniline
RefMet Name:o-Toluidine
Synonyms: [PubChem Synonyms]
Exact Mass:
107.0735 (neutral)    Calculate m/z:
Formula:C7H9N
InChIKey:RNVCVTLRINQCPJ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Toluenes [C0001091]
ClassyFire direct parent:Aminotoluenes [C0003964]
Massbank MS spectra:View MS spectra
SMILES:Cc1ccccc1N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7242
CHEBI ID:66892
HMDB ID:HMDB0041965
KEGG ID:C14403
Chemspider ID:13854136
Plant Metabolite Hub(Pmhub):MS000007043

Calculated physicochemical properties (?):

Heavy Atoms: 8  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 109.48 Å3 molecule-1  
Toplogical Polar Sufrace Area: 26.02 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 0  
logP: 1.58  
Molar Refractivity: 35.59  
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

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