Metabolite Hydroxyphenytoin
- Name
- Hydroxyphenytoin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- L42OQX7ZQY
- CAS number
- Not Available
- Weight
- Average: 268.2674
Monoisotopic: 268.08479226 - Chemical Formula
- C15H12N2O3
- InChI Key
- XEEDURHPFVXALT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O3/c18-12-8-6-11(7-9-12)15(10-4-2-1-3-5-10)13(19)16-14(20)17-15/h1-9,18H,(H2,16,17,19,20)
- IUPAC Name
- 4-(4-hydroxyphenyl)-4-phenyl-4H-imidazole-2,5-diol
- SMILES
- OC1=NC(C(O)=N1)(C1=CC=CC=C1)C1=CC=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]- 171.3470614 predictedDarkChem Lite v0.1.0 [M-H]- 171.0820614 predictedDarkChem Lite v0.1.0 [M-H]- 171.3361614 predictedDarkChem Lite v0.1.0 [M-H]- 160.88786 predictedDeepCCS 1.0 (2019) [M+H]+ 172.2257614 predictedDarkChem Lite v0.1.0 [M+H]+ 172.1447614 predictedDarkChem Lite v0.1.0 [M+H]+ 172.1817614 predictedDarkChem Lite v0.1.0 [M+H]+ 163.2462 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.7965614 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.8869614 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.7266614 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.33934 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041905
- ChemSpider
- 16756
- BindingDB
- 50088507
- ChEBI
- 63804
- ChEMBL
- CHEMBL1908021
- Predicted Properties
Property Value Source Water Solubility 0.118 mg/mL ALOGPS logP 2.01 ALOGPS logP 3.1 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 2.1 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 85.41 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 73.21 m3·mol-1 Chemaxon Polarizability 26.77 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