Metabolite Phenytoin methylcatechol
- Name
- Phenytoin methylcatechol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 296.2775
Monoisotopic: 296.079706882 - Chemical Formula
- C16H12N2O4
- InChI Key
- IVKHYRHKQDQYFC-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H12N2O4/c19-9-10-8-12(6-7-13(10)20)16(11-4-2-1-3-5-11)14(21)17-15(22)18-16/h1-9,20H,(H2,17,18,21,22)
- IUPAC Name
- 5-(2,5-dioxo-4-phenylimidazolidin-4-yl)-2-hydroxybenzaldehyde
- SMILES
- OC1=C(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]- 179.6735825 predictedDarkChem Lite v0.1.0 [M-H]- 171.7043 predictedDeepCCS 1.0 (2019) [M+H]+ 181.0567825 predictedDarkChem Lite v0.1.0 [M+H]+ 174.0623 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.3613825 predictedDarkChem Lite v0.1.0 [M+Na]+ 180.80414 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060867
- ChemSpider
- 35031805
- ChEBI
- 174130
- Predicted Properties
Property Value Source Water Solubility 0.067 mg/mL ALOGPS logP 1.75 ALOGPS logP 2.21 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 8.1 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.5 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 78.75 m3·mol-1 Chemaxon Polarizability 28.63 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