Sorbinil (CHEM016873)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:46:05 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016873
Identification
Common NameSorbinil
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
SorbiniloChEBI
SorbinilumChEBI
SorbinolChEBI
6-Fluoro-2,3-dihydro-spiro(4H-1-benzopyran-4,4'-imidazolidine)-2',5'-dioneMeSH
Chemical FormulaC11H9FN2O3
Average Molecular Mass236.199 g/mol
Monoisotopic Mass236.060 g/mol
CAS Registry Number68367-52-2
IUPAC Name(4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione
Traditional Namesorbinil
SMILESFC1=CC=C2OCC[C@]3(NC(=O)NC3=O)C2=C1
InChI IdentifierInChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
InChI KeyLXANPKRCLVQAOG-NSHDSACASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentHydantoins
Alternative Parents
Substituents
  • Hydantoin
  • Alpha-amino acid or derivatives
  • Chromane
  • 1-benzopyran
  • Benzopyran
  • 5-monosubstituted hydantoin
  • Alkyl aryl ether
  • N-acyl urea
  • Ureide
  • Aryl fluoride
  • Aryl halide
  • Benzenoid
  • Dicarboximide
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid derivative
  • Oxacycle
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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 Solubility2.63 g/LALOGPS
logP0.59ALOGPS
logP0.44ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.94 m³·mol⁻¹ChemAxon
Polarizability20.85 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490000000-b4e3bf10922fe25ef87aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-029i-0920000000-866a243b59f79caf70c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w2a-5900000000-c1fd6fbeb92175605312Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-ec3c43cf337660bbf85cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-1690000000-6af1ba340eae983796f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-8900000000-bb9b3092593999092fe3Spectrum
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 IDDB02712
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 LinkSorbinil
Chemspider IDNot Available
ChEBI ID102029
PubChem Compound ID337359
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=10875546
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10933817
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11048957
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11900277
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=18772236
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19821053
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20138035
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20308528
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20354121
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21129963
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=29438107
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=7564101
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7591626
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=8159110
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8692029
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=9007520
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=9088040
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9195881
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=9349546