Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43378
Common Name:	Bretylium
Systematic Name:	[(2-bromophenyl)methyl](ethyl)dimethylazanium
RefMet Name:	Bretylium
Synonyms:	[PubChem Synonyms]
Exact Mass:	242.0544 (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:	C11H17BrN
InChIKey:	AAQOQKQBGPPFNS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylmethylamines [C0000185]
ClassyFire direct parent:	Phenylmethylamines [C0000185]
MoNA MS spectra:	View MS spectra
SMILES:	CC[N+](C)(C)Cc1ccccc1Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2431
CHEBI ID:	3172
HMDB ID:	HMDB0015289
KEGG ID:	C06855
Chemspider ID:	2337
EPA CompTox DB:	DTXCID1026958
Plant Metabolite Hub(Pmhub):	MS000019386

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