Showing Compound Card for Acephate (CDB006227)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:21:24 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006227
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAcephate
DescriptionAcephate, also known as acetamidophos or acephic acid, belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively. Based on a literature review a significant number of articles have been published on Acephate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
AcetamidophosChEBI
Acetylphosphoramidothioic acid O,S-dimethyl esterChEBI
N-(Methoxy(methylthio)phosphinoyl)acetamideChEBI
O,S-Dimethyl acetylamidothiophosphateChEBI
O,S-DimethylacetylphosphoroamidothioateChEBI
Acetylphosphoramidothioate O,S-dimethyl esterGenerator
O,S-Dimethyl acetylamidothiophosphoric acidGenerator
O,S-Dimethylacetylphosphoroamidothioic acidGenerator
Acephic acidGenerator
OrtheneHMDB
O,S-Dimethyl N-acetyl phosphoramidothioateHMDB
Chemical FormulaC4H10NO3PS
Average Molecular Weight183.166
Monoisotopic Molecular Weight183.011900393
IUPAC NameN-[methoxy(methylsulfanyl)phosphoryl]ethanimidic acid
Traditional Nameorthene
CAS Registry Number30560-19-1
SMILES
COP(=O)(SC)N=C(C)O
InChI Identifier
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
InChI KeyYASYVMFAVPKPKE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganothiophosphorus compounds
Sub ClassNot Available
Direct ParentOrganothiophosphorus compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-0.46ALOGPS
logP0.038ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)7.61ChemAxon
pKa (Strongest Basic)0.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.57 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000g-9400000000-d893efedc95eeaf8effb2014-10-20View Spectrum
Predicted GC-MSAcephate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAcephate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAcephate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAcephate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0006-0900000000-31a41e18b6879b3677e32020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0006-0900000000-6872feb4d8bb8fba6ae22020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-006x-0900000000-9383d699f5d76d8695d72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-00dl-0900000000-eb6e1d653dc0e1c0c7a62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-00dl-0900000000-373ac93df09e3d99a7472020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0006-0900000000-a0e0c32a7141fe16454c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-01ox-0900000000-7342f038060b24e1b3db2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-001l-0900000000-1eae652f6550bcc1c3f92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-002f-2900000000-465a27f63f9ec638ae8a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-056r-9000000000-5d481d53939db5ab38d02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-056r-9100000000-7516b07de3c668545f6e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-004i-9000000000-a3d4c621409fbe04fe4f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-056r-9100000000-11570f52ad761e8bb3dc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0a6u-9400000000-f7d9a542694720e5d5a82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0900000000-7ada730c27884b185eac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-01t9-9000000000-12bcc503c0ca532e898f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0006-3900000000-43fa8373838fd1cadd9e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-00dl-0900000000-373ac93df09e3d99a7472021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-f5c73e90c92244ac1e982021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-8900000000-8fb8f18f81b00a48a9c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9500000000-68f3aca4d8b0edadea8b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9400000000-2a66e01029c1323c88ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-1900000000-c74cd1ef6c4627e11bb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9300000000-5607a2c51154cefeb2c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-fc4140606bfa154b08fe2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0247901
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1905
KEGG Compound IDC14426
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcephate
METLIN IDNot Available
PubChem Compound1982
PDB IDNot Available
ChEBI ID34520
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]