Showing Compound Card for Diazinon (CDB006200)

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Record Information
Version1.0
Created at2020-07-28 20:15:22 UTC
Updated at2020-12-07 19:12:20 UTC
CannabisDB IDCDB006200
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDiazinon
DescriptionDiazinon, also known as dimpylate or new Z diazinon, belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom. Based on a literature review a small amount of articles have been published on Diazinon.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Chemical FormulaC12H21N2O3PS
Average Molecular Weight304.346
Monoisotopic Molecular Weight304.10104975
IUPAC NameO,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate
Traditional Namediazinon
CAS Registry Number333-41-5
SMILES
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
InChI Identifier
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChI KeyFHIVAFMUCKRCQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiophosphoric acids and derivatives
Sub ClassThiophosphoric acid esters
Direct ParentPyrimidinyl phosphorothioates
Alternative Parents
Substituents
  • Pyrimidinyl phosphorothioate
  • Thiophosphate triester
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

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Role

Industrial application:

Environmental role:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point< 25°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.04 mg/mL at 25°CNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.45ALOGPS
logP4.19ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)4.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.47 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.76 m³·mol⁻¹ChemAxon
Polarizability31.48 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)splash10-0fbi-7920000000-dce70eb9e413a5f2e1a22014-09-20View Spectrum
GC-MSDiazinon, non-derivatized, GC-MS Spectrumsplash10-0ufr-3931000000-a70584cb463b92093849Spectrum
GC-MSDiazinon, non-derivatized, GC-MS Spectrumsplash10-0ufr-3931000000-a70584cb463b92093849Spectrum
Predicted GC-MSDiazinon, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03g1-2390000000-64dc2c6900828222f0d0Spectrum
Predicted GC-MSDiazinon, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032943
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010928
KNApSAcK IDNot Available
Chemspider ID2909
KEGG Compound IDC14324
BioCyc IDCPD-8965
BiGG IDNot Available
Wikipedia LinkDiazinon
METLIN IDNot Available
PubChem Compound3017
PDB IDNot Available
ChEBI ID34682
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]