CHEBI:8708 - quetiapine fumarate

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ChEBI Name quetiapine fumarate
ChEBI ID CHEBI:8708
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB9270451, Selleckchem:Quetiapine-fumarate(Seroquel)
Download Molfile XML SDF
Formula (C21H25N3O2S)2.C4H4O4
Net Charge 0
Average Mass 883.08860
Monoisotopic Mass 882.34446
InChI InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey ZTHJULTYCAQOIJ-WXXKFALUSA-N
SMILES [H+].[H+].[O-]C(=O)\C=C\C([O-])=O.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12
ChEBI Ontology
Outgoing quetiapine fumarate (CHEBI:8708) has part quetiapine (CHEBI:8707)
quetiapine fumarate (CHEBI:8708) is a fumarate salt (CHEBI:50921)
IUPAC Name
bis{2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol} (2E)-but-2-enedioate
Synonym Source
2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt) ChemIDplus
Brand Name Source
Seroquel DrugBank
Manual Xrefs Databases
D00458 KEGG DRUG
DB01224 DrugBank
View more database links
Registry Number Type Source
111974-72-2 CAS Registry Number ChemIDplus
Last Modified
29 October 2008