Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42829
Common Name:	Brimonidine
Systematic Name:	5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
RefMet Name:	Brimonidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	291.0120 (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:	C11H10BrN5
InChIKey:	XYLJNLCSTIOKRM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Quinoxalines [C0000486]
SMILES:	c1cc2c(c(c1NC1=NCCN1)Br)nccn2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2435
CHEBI ID:	3175
HMDB ID:	HMDB0014627
KEGG ID:	C07886
Chemspider ID:	2341
EPA CompTox DB:	DTXCID1025221
Plant Metabolite Hub(Pmhub):	MS000019693

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