Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53691
Common Name:	2,4,6-triaminotoluene
Systematic Name:	2-methylbenzene-1,3,5-triamine
RefMet Name:	2,4,6-Triaminotoluene
Synonyms:	Toluene-2,4,6-triyltriamine [PubChem Synonyms]
Exact Mass:	137.0953 (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:	C7H11N3
InChIKey:	YYDRNPOEMZZTPM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Toluenes [C0001091]
ClassyFire direct parent:	Aminotoluenes [C0003964]
SMILES:	Cc1c(cc(cc1N)N)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	66605
CHEBI ID:	19332
Plant Metabolite Hub(Pmhub):	MS000025122

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