Showing Compound Card for Phosmet (CDB006304)

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Record Information
Version1.0
Created at2020-07-28 20:26:09 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006304
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePhosmet
DescriptionPhosmet, also known as decemthion or PMP, belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. Based on a literature review very few articles have been published on Phosmet.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DecemthionChEBI
FosmetChEBI
O,O-Dimethyl phthalimidomethyl phosphorodithioateChEBI
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphateChEBI
O,O-Dimethyl S-phthalimidomethyl phosphorodithioateChEBI
PMPChEBI
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl esterChEBI
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphateChEBI
PoronKegg
Del-phosKegg
O,O-Dimethyl phthalimidomethyl phosphorodithioic acidGenerator
O,O-Dimethyl S-(phthalimidomethyl) dithiophosphoric acidGenerator
O,O-Dimethyl S-phthalimidomethyl phosphorodithioic acidGenerator
S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioate O,O-dimethyl esterGenerator
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphoric acidGenerator
2-(Dimethoxyphosphinothioylsulphanylmethyl)isoindole-1,3-dioneGenerator
ImidanMeSH
PhosmetMeSH
ProlateMeSH
PhthalophosMeSH
N-(Mercaptomethyl)phthalimide S-(O,O-dimethyl phosphorothionate)MeSH
Chemical FormulaC11H12NO4PS2
Average Molecular Weight317.31
Monoisotopic Molecular Weight316.994537216
IUPAC NameO,O-dimethyl {[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}phosphonothioate
Traditional Namepercolate
CAS Registry NumberNot Available
SMILES
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
InChI KeyLMNZTLDVJIUSHT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentPhthalimides
Alternative Parents
Substituents
  • Phthalimide
  • Isoindole
  • Carboxylic acid imide, n-substituted
  • Dithiophosphate s-ester
  • Benzenoid
  • Dithiophosphate o-ester
  • Carboxylic acid imide
  • Organic dithiophosphate
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.7ALOGPS
logP2.15ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity79.77 m³·mol⁻¹ChemAxon
Polarizability30.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhosmet, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhosmet, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0900000000-b19820d3eaa3e9d1dc432017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0900000000-66479cf96aa22f5da5062017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0900000000-1a70229d4ed126c9b2d82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0900000000-3a5634a2d3df7c5b67292017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03e9-1900000000-c59e05b23007bdd07bd72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-06sj-3900000000-b97e04c432c88f5fa05e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-2900000000-5416ea123f416f399b052017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-06sj-3900000000-289561dc5def7d76ee652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-0900000000-5f3bf6e13e40639c4fb82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-03e9-0900000000-40fb8ad7426f5d8fd1a12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03di-0900000000-6f1c61f5fce925dcd43e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0900000000-a1e4e3a449f0de3db1292021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-0539000000-49b25c8befd8ddc215202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0709000000-ec7564c84eca5cf7d93a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2900000000-98ab874c3144dab48d362016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-77bd15810a21eac2accd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0819000000-22a75a57c495dd6e35432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06sr-1980000000-e2c0485ca595f69169102016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256463
DrugBank IDDB11448
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12367
KEGG Compound IDC18756
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhosmet
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38786
References
General ReferencesNot Available