CHEBI:3128 - bisoprolol fumarate

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ChEBI Name bisoprolol fumarate
ChEBI ID CHEBI:3128
Stars This entity has been manually annotated by the ChEBI Team.
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Formula (C18H31NO4)2.C4H4O4
Net Charge 0
Average Mass 766.95832
Monoisotopic Mass 766.46158
InChI InChI=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+
InChIKey VMDFASMUILANOL-WXXKFALUSA-N
SMILES [H+].[H+].[O-]C(=O)\C=C\C([O-])=O.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
ChEBI Ontology
Outgoing 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 Sources
(+-)-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 hemifumarate ChemIDplus
Manual Xrefs Databases
D00634 KEGG DRUG
DB00612 DrugBank
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Registry Numbers Types Sources
104344-23-2 CAS Registry Number ChemIDplus
6049645 Beilstein Registry Number Beilstein
Last Modified
21 January 2009