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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-005c-2970000000-f2362aeb837caff92396
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-52d511d69b9a31b80341
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1090000000-75c816d39ab47dcf3325
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0950000000-f3f3ca47ca6c9b492923
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9030000000-1f7d6e66dab4f4d65597
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v59-1910000000-7f0e62c3530b69f945fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-7900000000-1af6843a1b19a3ee71c3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.3470614
predicted
DarkChem Lite v0.1.0
[M-H]-171.0820614
predicted
DarkChem Lite v0.1.0
[M-H]-171.3361614
predicted
DarkChem Lite v0.1.0
[M-H]-160.88786
predicted
DeepCCS 1.0 (2019)
[M+H]+172.2257614
predicted
DarkChem Lite v0.1.0
[M+H]+172.1447614
predicted
DarkChem Lite v0.1.0
[M+H]+172.1817614
predicted
DarkChem Lite v0.1.0
[M+H]+163.2462
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.7965614
predicted
DarkChem Lite v0.1.0
[M+Na]+172.8869614
predicted
DarkChem Lite v0.1.0
[M+Na]+172.7266614
predicted
DarkChem Lite v0.1.0
[M+Na]+169.33934
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0041905
ChemSpider
16756
BindingDB
50088507
ChEBI
63804
ChEMBL
CHEMBL1908021
Predicted Properties
PropertyValueSource
Water Solubility0.118 mg/mLALOGPS
logP2.01ALOGPS
logP3.1Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.1Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area85.41 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity73.21 m3·mol-1Chemaxon
Polarizability26.77 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon