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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:3753 - clomiphene citrate
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ChEBI Ontology
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ChEBI Name
clomiphene citrate
ChEBI ID
CHEBI:3753
Stars
This entity has been manually annotated by the ChEBI Team.
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Formulae
C26H28ClNO.C6H8O7
C32H36ClNO8
Net Charge
0
Average Mass
598.08288
Monoisotopic Mass
597.21294
InChI
InChI=1S/C26H28ClNO.C6H8O7/c1-
3-
28(4-
2)
19-
20-
29-
24-
17-
15-
22(16-
18-
24)
25(21-
11-
7-
5-
8-
12-
21)
26(27)
23-
13-
9-
6-
10-
14-
23;7-
3(8)
1-
6(13,5(11)
12)
2-
4(9)
10/h5-
18H,3-
4,19-
20H2,1-
2H3;13H,1-
2H2,(H,7,8)
(H,9,10)
(H,11,12)
InChIKey
PYTMYKVIJXPNBD-UHFFFAOYSA-N
SMILES
[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCN(CC)CCOc1ccc(cc1)C(c1ccccc1)=C(Cl)c1ccccc1
Roles Classification
Application
(s):
anti-estrogen
A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
clomiphene citrate (
CHEBI:3753
)
has part
clomiphene (
CHEBI:3752
)
clomiphene citrate (
CHEBI:3753
)
has role
anti-estrogen (
CHEBI:50751
)
clomiphene citrate (
CHEBI:3753
)
is a
citrate salt (
CHEBI:50744
)
IUPAC Name
2-
[4-
(2-
chloro-
1,2-
diphenylethenyl)phenoxy]-
N
,
N
-
diethylethanamine 2-
hydroxypropane-
1,2,3-
tricarboxylate
Synonyms
Sources
Clomifene citrate
KEGG DRUG
Clomiphene dihydrogen citrate
ChemIDplus
Manual Xrefs
Databases
D00962
KEGG DRUG
DB00882
DrugBank
View more database links
Registry Numbers
Types
Sources
50-41-9
CAS Registry Number
ChemIDplus
50-41-9
CAS Registry Number
KEGG DRUG
5223439
Beilstein Registry Number
Beilstein
Last Modified
04 August 2014