Metabolite Phenytoin quinone
- Name
- Phenytoin quinone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 282.2509
Monoisotopic: 282.064056818 - Chemical Formula
- C15H10N2O4
- InChI Key
- AWCFFJFKIPSEFH-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H10N2O4/c18-11-7-6-10(8-12(11)19)15(9-4-2-1-3-5-9)13(20)16-14(21)17-15/h1-8H,(H2,16,17,20,21)
- IUPAC Name
- 5-(3,4-dioxocyclohexa-1,5-dien-1-yl)-5-phenylimidazolidine-2,4-dione
- SMILES
- O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC(=O)C(=O)C=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]- 175.0442386 predictedDarkChem Lite v0.1.0 [M-H]- 164.7072 predictedDeepCCS 1.0 (2019) [M+H]+ 175.5662386 predictedDarkChem Lite v0.1.0 [M+H]+ 167.0653 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.1662386 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.60727 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060868
- ChemSpider
- 35031806
- Predicted Properties
Property Value Source Water Solubility 0.0504 mg/mL ALOGPS logP 1.22 ALOGPS logP 1.37 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.48 Chemaxon pKa (Strongest Basic) -8.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 92.34 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.34 m3·mol-1 Chemaxon Polarizability 26.44 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