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Record Information
Version1.0
Creation Date2016-05-19 01:33:06 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004037
Identification
Common NameDioxathion
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Clean Air Act Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
O,O-Diethyl [(3-{[diethoxy(sulfanylidene)--phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioic acidGenerator
O,O-Diethyl [(3-{[diethoxy(sulphanylidene)--phosphanyl]sulphanyl}-1,4-dioxan-2-yl)sulphanyl]phosphonothioateGenerator
O,O-Diethyl [(3-{[diethoxy(sulphanylidene)--phosphanyl]sulphanyl}-1,4-dioxan-2-yl)sulphanyl]phosphonothioic acidGenerator
AC-528DioxationChEMBL
(3-Diethoxyphosphinothioylsulphanyl-1,4-dioxan-2-yl)sulphanyl-diethoxy-sulphanylidene-$l^{5}-phosphaneGenerator
2,3-Dioxanedithiol-S,S-bis(O,O-diethyl phosphorodithioate)MeSH
DelnavMeSH
DioxathionMeSH
Dioxathion, (cis)-isomerMeSH
Dioxathion, (trans)-isomerMeSH
DioxationMeSH
Chemical FormulaC12H26O6P2S4
Average Molecular Mass456.520 g/mol
Monoisotopic Mass456.009 g/mol
CAS Registry Number78-34-2
IUPAC NameO,O-diethyl [(3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioate
Traditional NameO,O-diethyl (3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanylphosphonothioate
SMILESCCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
InChI IdentifierInChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
InChI KeyVBKKVDGJXVOLNE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-dioxanes
Alternative Parents
Substituents
  • Dithiophosphate o-ester
  • Dithiophosphate s-ester
  • Para-dioxane
  • Organic dithiophosphate
  • Oxacycle
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP4.51ALOGPS
logP4.38ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity111.87 m³·mol⁻¹ChemAxon
Polarizability44.61 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0847900000-de384d98ed1feca5c516View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01xt-2192200000-c732a3086b4ea4fe4b6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9480000000-d5738808bdde156e7298View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0032-0950100000-125976d41e6b086e8dd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fh9-0915500000-88d067025188453383dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001j-0219000000-1c391cf999d86bd251d6View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6531
Kegg Compound IDC17877
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available