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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0gvk-1970000000-bcec85a1fc21800a28c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-43153c0f10b7d3a6b81a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-82cb39e6e6ca19250e28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-0890000000-bb86885dbd4feed76fa3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-2290000000-20e12967dcb29a480fda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-4f5868402253a34c7d00
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uec-1940000000-ac76a3e0e2c213d4fe42
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-175.0442386
predicted
DarkChem Lite v0.1.0
[M-H]-164.7072
predicted
DeepCCS 1.0 (2019)
[M+H]+175.5662386
predicted
DarkChem Lite v0.1.0
[M+H]+167.0653
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.1662386
predicted
DarkChem Lite v0.1.0
[M+Na]+173.60727
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060868
ChemSpider
35031806
Predicted Properties
PropertyValueSource
Water Solubility0.0504 mg/mLALOGPS
logP1.22ALOGPS
logP1.37Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.48Chemaxon
pKa (Strongest Basic)-8.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.34 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.34 m3·mol-1Chemaxon
Polarizability26.44 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon