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CHEBI:3753 - clomiphene citrate

Default Structure
ChEBI IDCHEBI:3753
ChEBI Nameclomiphene citrate
Stars
Last Modified3 August 2014
DownloadsMolfile
Formula3H.C26H28ClNO.C6H5O7
Net Charge0
Average Mass598.092
Monoisotopic Mass597.21294
SMILESCCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[H+].[H+].[H+]
InChIInChI=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)
InChIKeyPYTMYKVIJXPNBD-UHFFFAOYSA-N
Roles Classification
Application:
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.
ChEBI Ontology
Outgoing Relation(s)
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  Source
Clomifene citrateKEGG DRUG
Clomiphene dihydrogen citrateChemIDplus
Manual XrefsDatabases
D00962KEGG DRUG
DB00882DrugBank
Registry NumbersSources
Beilstein:5223439Beilstein
CAS:50-41-9KEGG DRUG
CAS:50-41-9ChemIDplus