Metabolite Diphenylmethoxyacetic acid
- Name
- Diphenylmethoxyacetic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5EX98UAT82
- CAS number
- Not Available
- Weight
- Average: 242.2699
Monoisotopic: 242.094294314 - Chemical Formula
- C15H14O3
- InChI Key
- KWGQOJWITMQEOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14O3/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
- IUPAC Name
- 2-(diphenylmethoxy)acetic acid
- SMILES
- OC(=O)COC(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Diphenhydramine N-Desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- N,N-Didesmethyldiphenhydramine Diphenylmethoxyacetic acid and N-Acetyl-N-desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- Dimenhydrinate 8-chlorotheophylline and Diphenhydramine
- Diphenhydramine Diphenhydramine N-glucuronide
- Diphenhydramine N-Desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- N,N-Didesmethyldiphenhydramine Diphenylmethoxyacetic acid
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- Diphenhydramine N-Desmethyldiphenhydramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.7262 predictedDeepCCS 1.0 (2019) [M+H]+ 153.08418 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.17732 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 519424
- ZINC
- ZINC000000378097
- Predicted Properties
Property Value Source Water Solubility 0.0648 mg/mL ALOGPS logP 2.29 ALOGPS logP 3.11 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 4.05 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 67.99 m3·mol-1 Chemaxon Polarizability 25.54 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon