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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:8708 - quetiapine fumarate
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ChEBI Ontology
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ChEBI Name
quetiapine fumarate
ChEBI ID
CHEBI:8708
Stars
This entity has been manually annotated by the ChEBI Team.
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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} (2
E
)-
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