MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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bretylium

	Properties	Image
MNX_ID	MNXM44686
reference	chebi:3172
formula	C₁₁H₁₇BrN
global charge	1
mol weight	243.168
InChIKey	AAQOQKQBGPPFNS-UHFFFAOYSA-N
InChI	InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
SMILES	CC[N+](C)(C)CC1=C(Br)C=CC=C1

MNX internals

InChI (mnx)	InChI=1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
SMILES (mnx)	[CH3:1][CH2:4][N+:13]([CH3:2])([CH3:3])[CH2:9][C:10]1=[CH:7][CH:5]=[CH:6][CH:8]=[C:11]1[Br:12]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3172 chebi:3172 AAQOQKQBGPPFNS-UHFFFAOYSA-N	bretylium (2-bromobenzyl)ethyldimethylaminium 2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium N-(2-bromobenzyl)-N,N-dimethylethanaminium N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium
seed.compound:cpd04211 seedM:cpd04211 kegg.compound:C06855 keggC:C06855 AAQOQKQBGPPFNS-UHFFFAOYSA-N	Bretylium
hmdb:HMDB0015289 AAQOQKQBGPPFNS-UHFFFAOYSA-N	Bretylium (2-Bromobenzyl)ethyldimethylaminium 2-Bromo-N-ethyl-N,N-dimethylbenzenemethanaminium Bretylate Bretylium bromide Bretylium chloride Bretylium iodide Bretylium tolsylate Bretylium tosylate Bretylum N-Ethyl-N,N-dimethyl-2-bromobenzenemethanaminium [(2-bromophenyl)methyl](ethyl)dimethylazanium bretylium
hmdb:HMDB15289 keggC:M_C06855 seedM:M_cpd04211	secondary/obsolete/fantasy identifier