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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
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

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Source:

Role

Industrial application:

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Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
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
No data available in table
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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