Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43294
Common Name:	Tocainide
Systematic Name:	2-amino-N-(2,6-dimethylphenyl)propanamide
RefMet Name:	Tocainide
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.1263 (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:	C11H16N2O
InChIKey:	BUJAGSGYPOAWEI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acid amides [C0002309]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1cccc(C)c1NC(=O)C(C)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	38945
CHEBI ID:	9611
HMDB ID:	HMDB0015189
KEGG ID:	C07142
Chemspider ID:	35632
EPA CompTox DB:	DTXCID7020766
Plant Metabolite Hub(Pmhub):	MS000008422

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