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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:51:37 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041985
Secondary Accession Numbers
  • HMDB41985
Metabolite Identification
Common NamePhosalone
DescriptionPhosalone, also known as agria 1060 a or fozalon, belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on Phosalone.
Structure
Thumb
Synonyms
Chemical FormulaC12H15ClNO4PS2
Average Molecular Weight367.809
Monoisotopic Molecular Weight366.986863572
IUPAC NameO,O-diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}phosphonothioate
Traditional Namephosalone
CAS Registry Number2310-17-0
SMILES
CCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C2
InChI Identifier
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
InChI KeyIOUNQDKNJZEDEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassBenzoxazolones
Direct ParentBenzoxazolones
Alternative Parents
Substituents
  • Benzoxazolone
  • Aryl chloride
  • Aryl halide
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Benzenoid
  • Azole
  • Oxazole
  • Heteroaromatic compound
  • Organic dithiophosphate
  • Organothiophosphorus compound
  • Sulfenyl compound
  • Oxacycle
  • Azacycle
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.003 mg/mL at 25 °CNot Available
LogP4.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4629
KEGG Compound IDC11028
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosalone
METLIN IDNot Available
PubChem Compound4793
PDB IDNot Available
ChEBI ID8121
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available