ContaminantDB: S-(2-(Ethylsulfinyl)ethyl) O,O-dimethyl ester phosphor

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:37:44 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004216

Identification

Common Name

S-(2-(Ethylsulfinyl)ethyl) O,O-dimethyl ester phosphor

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Metasystox-R	ChEBI
Oxydemeton methyl	ChEBI
Phosphorothioic acid, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester	ChEBI
S-[2-(Ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate	ChEBI
Phosphorothioate, S-(2-(ethylsulfinyl)ethyl) O,O-dimethyl ester	Generator
Phosphorothioate, S-(2-(ethylsulphinyl)ethyl) O,O-dimethyl ester	Generator
Phosphorothioic acid, S-(2-(ethylsulphinyl)ethyl) O,O-dimethyl ester	Generator
S-[2-(Ethylsulfinyl)ethyl] O,O-dimethyl thiophosphoric acid	Generator
S-[2-(Ethylsulphinyl)ethyl] O,O-dimethyl thiophosphate	Generator
S-[2-(Ethylsulphinyl)ethyl] O,O-dimethyl thiophosphoric acid	Generator
1-Dimethoxyphosphorylsulphanyl-2-ethylsulphinylethane	Generator
O,O-Dimethyl S-(2-(ethylsulfinyl)ethyl)phosphorothioate	MeSH
Metasystox	MeSH
Methyl demeton	MeSH
Oxydemeton-methyl	MeSH

Chemical Formula

C₆H₁₅O₄PS₂

Average Molecular Mass

246.280 g/mol

Monoisotopic Mass

246.015 g/mol

CAS Registry Number

301-12-2

IUPAC Name

dimethyl {[2-(ethanesulfinyl)ethyl]sulfanyl}phosphonate

Traditional Name

oxydemeton methyl

SMILES

CCS(=O)CCSP(=O)(OC)OC

InChI Identifier

InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3

InChI Key

PMCVMORKVPSKHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Sulfoxides

Sub Class

Not Available

Direct Parent

Sulfoxides

Alternative Parents

Substituents

Sulfoxide
Sulfenyl compound
Sulfinyl compound
Organothiophosphorus compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38735 )
organothiophosphate insecticide (CHEBI:38735 )
Organophosphorus insecticides (C18664 )

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	38.2 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-0.54	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	58.27 m³·mol⁻¹	ChemAxon
Polarizability	23.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-004i-6920000000-261e91b42bba629d1234	Spectrum
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	splash10-0002-1980000000-baefea78f7f1241b5845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-30de4d6f98ee9b6962a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9700000000-514a66f7c946f5f323ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004j-8590000000-a6ce1b8d8303703d043a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f9t-7890000000-be94a877fccf68aade38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-1900000000-5b432b1611bdc7f805b0	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

HMDB0256011

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

Oxydemeton-methyl

Chemspider ID

4457

ChEBI ID

38735

PubChem Compound ID

Not Available

Kegg Compound ID

C18664

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S-(2-(Ethylsulfinyl)ethyl) O,O-dimethyl ester phosphor (CHEM004216)

Structure for CHEM004216: S-(2-(Ethylsulfinyl)ethyl) O,O-dimethyl ester phosphor