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Showing Compound Diazinon (FDB010928)

Record Information
Version1.0
Creation date2010-04-08 22:09:22 UTC
Update date2018-05-28 23:29:12 UTC
Primary IDFDB010928
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number333-41-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
DimpylateChEBI
O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphateChEBI
O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphateChEBI
O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioateChEBI
O,O-Diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphateChEBI
Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) esterChEBI
New Z diazinonKegg
Optimizer insecticideKegg
Dimpylic acidGenerator
O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphoric acidGenerator
O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphoric acidGenerator
O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioic acidGenerator
O,O-Diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphoric acidGenerator
Phosphorothioate, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) esterGenerator
BazudineMeSH
NeocidolMeSH
NeotsidolMeSH
Agridin 60HMDB
Alfa-toxHMDB
AntigalHMDB
AntlakHMDB
BassadinonHMDB
BasudinHMDB
BazudenHMDB
BazudinHMDB
CiazinonHMDB
CompassHMDB
DacutoxHMDB
DassitoxHMDB
DazzelHMDB
DelzinonHMDB
DiagranHMDB
DianonHMDB
DiazideHMDB
DiazinoneHMDB
DiazitolHMDB
DiazolHMDB
DicidHMDB
Diethyl 2-isopropyl-4-methyl-6-pyrimidyl thionophosphateHMDB
Diethyl dimpylatumHMDB
Dimpylate, innHMDB
DipofeneHMDB
DisonexHMDB
DizictolHMDB
DiziktolHMDB
DizinilHMDB
DizinonHMDB
DrawizonHMDB
DyzolHMDB
EktobandHMDB
ExodinHMDB
FezudinHMDB
FlytrolHMDB
GalesanHMDB
GardentoxHMDB
Isopropylmethylpyrimidyl diethyl thiophosphateHMDB
KayazinonHMDB
KayazolHMDB
Knox-outHMDB
MeodinonHMDB
NedcidolHMDB
NeodinonHMDB
NipsanHMDB
NucidolHMDB
OleodiazinonHMDB
OptimizerHMDB
Root guardHMDB
SarolexHMDB
SpectracideHMDB
SpertacideHMDB
SrolexHMDB
TerminatorHMDB
Diazinonbiospider
Diethyl 2-isopropyl-4-methyl-6-pyrimidyl thionoateHMDB
Dimpylate, INNdb_source
Isopropylmethylpyrimidyl diethyl thioateHMDB
O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thioateChEBI
O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thioic acidGenerator
O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionoateChEBI
O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionoic acidGenerator
O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) orothioateChEBI
O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) orothioic acidGenerator
O,O-Diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thioateChEBI
O,O-Diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thioic acidGenerator
Orothioate, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) esterGenerator
Orothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) esterChEBI
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
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
Chemical FormulaC12H21N2O3PS
IUPAC nameO,O-diethyl O-6-methyl-2-(propan-2-yl)pyrimidin-4-yl phosphorothioate
InChI IdentifierInChI=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
Isomeric SMILESCCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C
Average Molecular Weight304.346
Monoisotopic Molecular Weight304.10104975
Classification
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

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Environmental role:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.36%; H 6.95%; N 9.20%; O 15.77%; P 10.18%; S 10.54%DFC
Melting Point< 25 oC
Boiling PointBp0.002 83-84°DFC
Experimental Water Solubility0.04 mg/mL at 25 oCSHAROM,MS et al. (1980A)
Experimental logP3.81HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.12DFC
Refractive IndexNot Available
Spectra
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
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0009000000-d239df985b8529964c592017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0ldi-0915000000-ced91e8448a6f8b1969d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0gb9-0900000000-48faf44580abfbba15e22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0gb9-0900000000-109fa8436bb829f5f4812017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0gb9-0900000000-49a403503b8e1237dddc2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-0900000000-373a091bd4e337f273ac2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0009000000-25cf20e874bc51155b112017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0pvi-0905000000-89807ca393822677be3e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-0900000000-95716b221cd9e83e7d052017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-1900000000-3772ba2a27f51803e58a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxs-4900000000-ce1c6d19b36209036e3a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0w2a-6900000000-8011c485731c42bd49f72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0009000000-e92acd83cf908233bd112017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0aor-0905000000-54dc7dc28ca7ec93789e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-0900000000-cf4033176e3d7c36c5892017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-1900000000-cb95f2a89d6871b4c0f52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxs-3900000000-8d43918e6bdf5a7918272017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0w2a-7900000000-37289512a80be0d06b702017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-0900000000-c242d24704a15f911a562017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-1900000000-fde2fd32fffda1ea93002017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0uxs-3900000000-45cba0af187739d415942017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0gb9-0900000000-092c7381e77775c2bc1b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0gb9-4900000000-331cd31f4c4183b8f4e92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0aor-0906000000-f67144c408283733b2f32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0gb9-1900000000-d4cd9b399d1f5fe8018b2021-09-20View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
ChemSpider ID2909
ChEMBL IDCHEMBL388560
KEGG Compound IDC14324
Pubchem Compound ID3017
Pubchem Substance IDNot Available
ChEBI ID34682
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32943
CRC / DFC (Dictionary of Food Compounds) IDFWB72-A:FWB72-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference