Metabolomics Structure Database

 
MW REGNO: 49542
Common Name:2,4-toluenediamine
Systematic Name:4-methylbenzene-1,3-diamine
Synonyms: [PubChem Synonyms]
Exact Mass:
122.0844 (neutral)    Calculate m/z:
Formula:C7H10N2
InChIKey:VOZKAJLKRJDJLL-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Toluenes [C0001091]
ClassyFire direct parent:Diaminotoluenes [C0003965]
MoNA MS spectra:View MS spectra
SMILES:Cc1ccc(cc1N)N
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:7261
HMDB ID:HMDB0041799
KEGG ID:C14401
Chemspider ID:6991
Plant Metabolite Hub(Pmhub):MS000002159

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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