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CHEBI:3128 - bisoprolol fumarate

ChEBI IDCHEBI:3128
ChEBI Namebisoprolol fumarate
Stars
Last Modified21 January 2009
DownloadsMolfile
Formula2H.2C18H31NO4.C4H2O4
Net Charge0
Average Mass766.970
Monoisotopic Mass766.46158
SMILESCC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.O=C([O-])/C=C/C(=O)[O-].[H+].[H+]
InChIInChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyVMDFASMUILANOL-WXXKFALUSA-N
ChEBI Ontology
Outgoing Relation(s)
bisoprolol fumarate (CHEBI:3128) has part bisoprolol (CHEBI:3127)
bisoprolol fumarate (CHEBI:3128) is a fumarate salt (CHEBI:50921)
IUPAC Name 
bis{1-{4-[(2-isopropoxyethoxy)methyl]phenoxy}-3-(isopropylamino)propan-2-ol} (2E)-but-2-enedioic acid
Synonyms  Source
(+-)-1-((alpha-(2-Isopropoxyethoxy)-p-tolyl)oxy)-3-(isopropylamino)-2-propanol fumarate (2:1) (salt)ChemIDplus
(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarateChemIDplus
Manual XrefsDatabases
D00634KEGG DRUG
DB00612DrugBank
Registry NumbersSources
Beilstein:6049645Beilstein
CAS:104344-23-2ChemIDplus