Metabolite Phenytoin catechol
- Name
- Phenytoin catechol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 284.2668
Monoisotopic: 284.079706882 - Chemical Formula
- C15H12N2O4
- InChI Key
- WWEKVOUOQUHVHS-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8,18-19H,(H2,16,17,20,21)
- IUPAC Name
- 5-(3,4-dihydroxyphenyl)-5-phenylimidazolidine-2,4-dione
- SMILES
- OC1=C(O)C=C(C=C1)C1(NC(=O)NC1=O)C1=CC=CC=C1
- Reactions
- Phenytoin Phenytoin arene-oxide
- Phenytoin arene-oxide Phenytoin dihydrodiol
- Phenytoin dihydrodiol Phenytoin catechol
- Phenytoin catechol Phenytoin quinone
- Phenytoin catechol Phenytoin methylcatechol
- Phenytoin dihydrodiol Phenytoin catechol
- Phenytoin arene-oxide Hydroxyphenytoin
- Hydroxyphenytoin Phenytoin catechol
- Phenytoin catechol Phenytoin quinone
- Phenytoin catechol Phenytoin methylcatechol
- Hydroxyphenytoin Hydroxyphenytoin-O-glucuronide
- Hydroxyphenytoin Phenytoin catechol
- Phenytoin arene-oxide Phenytoin dihydrodiol
- Phenytoin Phenytoin arene-oxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.5409467 predictedDarkChem Lite v0.1.0 [M-H]- 167.71645 predictedDeepCCS 1.0 (2019) [M+H]+ 176.1311467 predictedDarkChem Lite v0.1.0 [M+H]+ 170.07445 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.0179467 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.36217 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060865
- ChemSpider
- 148411
- ChEBI
- 193847
- ChEMBL
- CHEMBL3548560
- Predicted Properties
Property Value Source Water Solubility 0.311 mg/mL ALOGPS logP 1.5 ALOGPS logP 1.54 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 8.41 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 98.66 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.14 m3·mol-1 Chemaxon Polarizability 27.36 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon