Showing Compound Card for Malathion (CDB006210)

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Record Information
Version1.0
Created at2020-07-28 20:15:57 UTC
Updated at2020-12-07 19:12:20 UTC
CannabisDB IDCDB006210
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMalathion
DescriptionMalathion, also known as ovide or mercaptothion, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Malathion is an extremely weak basic (essentially neutral) compound (based on its pKa). Malathion is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Chemical FormulaC10H19O6PS2
Average Molecular Weight330.358
Monoisotopic Molecular Weight330.036066232
IUPAC Name1,4-diethyl 2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioate
Traditional Name1,4-diethyl 2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
InChI Identifier
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
InChI KeyJXSJBGJIGXNWCI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Organic dithiophosphate
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organothiophosphorus compound
  • Sulfenyl compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

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Biological location:

Role

Biological role:

Environmental role:

Industrial application:

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
logP2.67ALOGPS
logP1.86ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area71.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity78.18 m³·mol⁻¹ChemAxon
Polarizability31.66 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)splash10-004i-8900000000-c6bc16fae6e217410d402014-09-20View Spectrum
Predicted GC-MSMalathion, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6s-5491000000-3592a22f2b1b3d40e724Spectrum
Predicted GC-MSMalathion, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMalathion, 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 IDHMDB0014910
DrugBank IDDB00772
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3864
KEGG Compound IDC07497
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMalathion
METLIN IDNot Available
PubChem Compound4004
PDB IDNot Available
ChEBI ID141474
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 ]