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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
Data?1563863719
Synonyms
ValueSource
3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinoneChEBI
Agria 1060 aChEBI
Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl esterChEBI
S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphateChEBI
Phosphorodithioate, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl esterGenerator
S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphoric acidGenerator
AzofeneHMDB
BenzophosphateHMDB
FosalonHMDB
FosaloneHMDB
FozalonHMDB
PhasolonHMDB
PhosalonHMDB
PhozalonHMDB
RubitoxHMDB
S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioateHMDB
ZoloneHMDB
Zolone PMHMDB
ZoolonHMDB
FozaloneHMDB
PhoazloneHMDB
PhozaloneHMDB
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
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP3.96ALOGPS
logP3.75ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity89.24 m³·mol⁻¹ChemAxon
Polarizability35.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+172.56430932474
DeepCCS[M-H]-170.20630932474
DeepCCS[M-2H]-203.09130932474
DeepCCS[M+Na]+178.65730932474
AllCCS[M+H]+170.732859911
AllCCS[M+H-H2O]+168.332859911
AllCCS[M+NH4]+172.832859911
AllCCS[M+Na]+173.432859911
AllCCS[M-H]-162.232859911
AllCCS[M+Na-2H]-161.832859911
AllCCS[M+HCOO]-161.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhosaloneCCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C23903.1Standard polar33892256
PhosaloneCCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C22527.7Standard non polar33892256
PhosaloneCCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C22509.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phosalone EI-B (Non-derivatized)splash10-001i-3901000000-80a2a63054e8b0fc34772017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phosalone EI-B (Non-derivatized)splash10-001i-3901000000-80a2a63054e8b0fc34772018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosalone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-1907000000-47d821da4a8328facc682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phosalone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-5900000000-1b880221f417da6800b12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 75V, Positive-QTOFsplash10-0aor-9100000000-206bc8b2783f3f3c660b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 30V, Positive-QTOFsplash10-01qa-9600000000-b57d5aaf11dcb79c08582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 15V, Positive-QTOFsplash10-001i-1903000000-e8ce8cf35e03b18228422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 30V, Positive-QTOFsplash10-01qa-9600000000-f5040fecc14bae872dc92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 60V, Positive-QTOFsplash10-067i-9200000000-04f05ba8b1a130a8e6322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 45V, Positive-QTOFsplash10-067j-9300000000-7c42db87eca9af7d5af42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 60V, Positive-QTOFsplash10-067i-9200000000-17020a34c60786caa0df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 90V, Positive-QTOFsplash10-0aor-9100000000-e80fc69b9148803c6b882021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Phosalone 75V, Positive-QTOFsplash10-0aor-9200000000-206bc8b2783f3f3c660b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 10V, Positive-QTOFsplash10-014i-0191000000-7bddd5607e4d88fd13f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 20V, Positive-QTOFsplash10-0fi9-0901000000-77a74f9f40bfc6df4e352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 40V, Positive-QTOFsplash10-03fr-0910000000-c2ed59c980525dd525b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 10V, Negative-QTOFsplash10-014i-0749000000-eaccb0c5acac663113052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 20V, Negative-QTOFsplash10-02t9-0895000000-21b8f9d07e2d377303c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 40V, Negative-QTOFsplash10-0006-0391000000-3b3070354a73b33d5a332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 10V, Positive-QTOFsplash10-001i-0900000000-c358770cc9299e9a7e032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 20V, Positive-QTOFsplash10-001i-0900000000-4baf6635b8db64ffca132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 40V, Positive-QTOFsplash10-0h40-0900000000-9aa4ff0cbbe935b3ff752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 10V, Negative-QTOFsplash10-0zfr-0911000000-4bf78aa6a97c7cbdf9b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 20V, Negative-QTOFsplash10-0pb9-0900000000-ff96605f966d88ef55512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosalone 40V, Negative-QTOFsplash10-00yi-2910000000-3fcdef2bb99fac3a8b032021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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