Ebselen (CHEM018162)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:02:18 UTC
Update Date2016-11-09 01:15:44 UTC
Accession NumberCHEM018162
Identification
Common NameEbselen
ClassSmall Molecule
DescriptionA benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Phenyl-1,2-benzoselenazol-3-oneChEBI
DR3305ChEBI
EbseleneChEBI
EbselenoChEBI
EbselenumChEBI
PZ 51ChEBI
2-Phenyl-1,2-benzoisoselenazol-3(2H)-oneMeSH
PZ-51MeSH
2-Phenylbenzoisoselenazol-3(2H)-oneMeSH
Chemical FormulaC13H9NOSe
Average Molecular Mass274.192 g/mol
Monoisotopic Mass274.985 g/mol
CAS Registry Number60940-34-3
IUPAC Name2-phenyl-2,3-dihydro-1,2-benzoselenazol-3-one
Traditional Nameebselen
SMILESO=C1N([Se]C2=CC=CC=C12)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
InChI KeyDYEFUKCXAQOFHX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • 1,2-selenazole
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.35 g/LALOGPS
logP1.91ALOGPS
logP2.65ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.54 m³·mol⁻¹ChemAxon
Polarizability23.06 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-d9e2e170f63286312142Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-83e3dec8de83acdde6b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-3390000000-9a98085e95396701c778Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-539d4de6e8ed62b4f23dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-ee6b8529e3942978f278Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dj-4190000000-f29cb8839fae99d74e99Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB12610
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEbselen
Chemspider IDNot Available
ChEBI ID77543
PubChem Compound ID3194
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11060699
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14588151
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16239596
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16962325
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=17030476
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=17976864
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19747949
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21822642
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22181350
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22491720
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=23299882
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=23496767
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=23499840
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=23649643
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=23795780
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=23801580
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=23933410
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=24012716
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=24131109
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=24134695
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=24231787
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=24350274
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=24405262
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=24470283
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=24490132
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=24587987
27. https://www.ncbi.nlm.nih.gov/pubmed/?term=24635113
28. https://www.ncbi.nlm.nih.gov/pubmed/?term=2563645
29. https://www.ncbi.nlm.nih.gov/pubmed/?term=7590103
30. https://www.ncbi.nlm.nih.gov/pubmed/?term=9445321