Oxeladin citrateProduct ingredient for Oxeladin
- Name
- Oxeladin citrate
- Drug Entry
- Oxeladin
Withdrawn from the Canadian, US, and UK markets in 1976 due to carcinogenicity.
- Accession Number
- DBSALT002252
- Structure
Structure for Oxeladin citrate (DBSALT002252)
- Synonyms
- Oxeladin hydrogen citrate
- UNII
- 5AEV5C340C
- CAS Number
- 52432-72-1
- Weight
- Average: 527.611
Monoisotopic: 527.273046524 - Chemical Formula
- C26H41NO10
- InChI Key
- KVKJFNUGVOFNGU-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H33NO3.C6H8O7/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-13H,5-8,14-17H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
- IUPAC Name
- 2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid
- SMILES
- OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1
- External Links
- ChemSpider
- 36893
- ChEMBL
- CHEMBL2354637
- Predicted Properties
Property Value Source Water Solubility 0.0158 mg/mL ALOGPS logP 4.62 ALOGPS logP 4.43 Chemaxon logS -4.3 ALOGPS pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.77 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 98.97 m3·mol-1 Chemaxon Polarizability 40.13 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon