Showing Compound Card for Methyl Parathion (CDB006311)

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Record Information
Version1.0
Created at2020-07-28 20:26:38 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006311
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethyl Parathion
DescriptionMethyl parathion belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Based on a literature review a small amount of articles have been published on Methyl parathion.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dimethyl p-nitrophenyl thiophosphateChEBI
Dimethyl parathionChEBI
MethylparathionChEBI
O,O-Dimethyl O-(p-nitrophenyl) thionophosphateChEBI
Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) esterChEBI
Phosphorothioic acid, O,O-dimethyl-O-p-nitrophenyl esterChEBI
Dimethyl p-nitrophenyl thiophosphoric acidGenerator
O,O-Dimethyl O-(p-nitrophenyl) thionophosphoric acidGenerator
Phosphorothioate, O,O-dimethyl O-(4-nitrophenyl) esterGenerator
Phosphorothioate, O,O-dimethyl-O-p-nitrophenyl esterGenerator
MetaphosMeSH
Parathion methylMeSH
WofatoxMeSH
VofatoxMeSH
DalfMeSH
Metacid 50MeSH
Chemical FormulaC8H10NO5PS
Average Molecular Weight263.207
Monoisotopic Molecular Weight263.001729637
IUPAC NameO,O-dimethyl O-4-nitrophenyl phosphorothioate
Traditional Nameα-gro
CAS Registry Number298-00-0
SMILES
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChI KeyRLBIQVVOMOPOHC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentPhenyl thiophosphates
Alternative Parents
Substituents
  • Phenyl thiophosphate
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Thiophosphate triester
  • Monocyclic benzene moiety
  • Benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point35.5°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.038 mg/mL at 20°C [BOWMAN,BT & SANS,WW (1983)]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.97ALOGPS
logP2.6ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area70.83 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.19 m³·mol⁻¹ChemAxon
Polarizability22.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-08i0-8940000000-3301525333bfb1ec241d2014-09-20View Spectrum
Predicted GC-MSMethyl Parathion, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethyl Parathion, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-024m-0950000000-b37490e472102dbf68f92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-03di-0090000000-15e8dcb1e86714c83dac2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0002-0490000000-213ae6e6922bb676f55b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0fkj-0930000000-9240fd88bcf3636c58b12020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-0udi-0900000000-a3f8d21b4ea1ed136f262020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 25V, positivesplash10-0007-0960000000-941ebae380eaa451e25d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-024m-0950000000-b37490e472102dbf68f92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0fka-0930000000-32c0de2c17f18c2702752021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0002-0490000000-467413d876bb4acf11922021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0udi-0900000000-a3f8d21b4ea1ed136f262021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-15e8dcb1e86714c83dac2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-f149917a1545216897962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-0090000000-b09ebd8ec7cbf546d5b52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3930000000-5e7134c887ac983512bd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0390000000-b7ca010fee8470d11e412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0490000000-64de000a22dd2c8436952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-1900000000-52cc498f3b745dbb473d2016-08-03View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256125
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3987
KEGG Compound IDC14228
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkParathion methyl
METLIN IDNot Available
PubChem Compound4130
PDB IDNot Available
ChEBI ID38746
References
General ReferencesNot Available