ContaminantDB: Dioxathion

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:06 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004037

Identification

Common Name

Dioxathion

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O-Diethyl [(3-{[diethoxy(sulfanylidene)--phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioic acid	Generator
O,O-Diethyl [(3-{[diethoxy(sulphanylidene)--phosphanyl]sulphanyl}-1,4-dioxan-2-yl)sulphanyl]phosphonothioate	Generator
O,O-Diethyl [(3-{[diethoxy(sulphanylidene)--phosphanyl]sulphanyl}-1,4-dioxan-2-yl)sulphanyl]phosphonothioic acid	Generator
AC-528Dioxation	ChEMBL
(3-Diethoxyphosphinothioylsulphanyl-1,4-dioxan-2-yl)sulphanyl-diethoxy-sulphanylidene-$l^{5}-phosphane	Generator
2,3-Dioxanedithiol-S,S-bis(O,O-diethyl phosphorodithioate)	MeSH
Delnav	MeSH
Dioxathion	MeSH
Dioxathion, (cis)-isomer	MeSH
Dioxathion, (trans)-isomer	MeSH
Dioxation	MeSH

Chemical Formula

C₁₂H₂₆O₆P₂S₄

Average Molecular Mass

456.520 g/mol

Monoisotopic Mass

456.009 g/mol

CAS Registry Number

78-34-2

IUPAC Name

O,O-diethyl [(3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanyl]phosphonothioate

Traditional Name

O,O-diethyl (3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}-1,4-dioxan-2-yl)sulfanylphosphonothioate

SMILES

CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC

InChI Identifier

InChI=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 Key

VBKKVDGJXVOLNE-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,4-dioxanes

Direct Parent

1,4-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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

dioxanes (CHEBI:81364 )
Organophosphorus insecticides (C17877 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	4.51	ALOGPS
logP	4.38	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	111.87 m³·mol⁻¹	ChemAxon
Polarizability	44.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0847900000-de384d98ed1feca5c516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01xt-2192200000-c732a3086b4ea4fe4b6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9480000000-d5738808bdde156e7298	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0032-0950100000-125976d41e6b086e8dd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fh9-0915500000-88d067025188453383db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-0219000000-1c391cf999d86bd251d6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6531

Kegg Compound ID

C17877

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dioxathion (CHEM004037)

Structure for CHEM004037: Dioxathion