Clomifene citrateProduct ingredient for Clomifene
- Name
- Clomifene citrate
- Drug Entry
- Clomifene
A triphenyl ethylene stilbene derivative which is an estrogen agonist or antagonist depending on the target tissue.
- Accession Number
- DBSALT000490
- Structure
Structure for Clomifene citrate (DBSALT000490)
- Synonyms
- Clomiphene citrate
- External IDs
- MER-41 / MRL-41 / NSC-35770
- UNII
- 1B8447E7YI
- CAS Number
- 50-41-9
- Weight
- Average: 598.09
Monoisotopic: 597.2129448 - Chemical Formula
- C32H36ClNO8
- InChI Key
- PYTMYKVIJXPNBD-UHFFFAOYSA-N
- 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)
- IUPAC Name
- 2-hydroxypropane-1,2,3-tricarboxylic acid; {2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]ethyl}diethylamine
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.000414 mg/mL ALOGPS logP 6.08 ALOGPS logP 6.47 Chemaxon logS -6 ALOGPS pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 12.47 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 133.76 m3·mol-1 Chemaxon Polarizability 46.86 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon