ContaminantDB: Demeton-S-methyl

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:40:50 UTC

Update Date

2016-11-09 01:09:19 UTC

Accession Number

CHEM004312

Identification

Common Name

Demeton-S-methyl

Class

Small Molecule

Description

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
DSM	ChEBI
O,O-Dimethyl S-(2-(ethylthio)ethyl)phosphorothioate	ChEBI
O,O-Dimethyl S-ethylmercaptoethyl thiophosphate	ChEBI
Phosphorothioic acid, S-[2-(ethylthio)ethyl] O,O-dimethyl ester	ChEBI
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate	ChEBI
O,O-Dimethyl S-(2-(ethylthio)ethyl)phosphorothioic acid	Generator
O,O-Dimethyl S-ethylmercaptoethyl thiophosphoric acid	Generator
Phosphorothioate, S-[2-(ethylthio)ethyl] O,O-dimethyl ester	Generator
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl thiophosphoric acid	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl thiophosphate	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl thiophosphoric acid	Generator
1-Dimethoxyphosphorylsulphanyl-2-ethylsulphanylethane	Generator
Demeton-S-methyl	MeSH
S-2-Ethylthioethyl-O,O-dimethylphosphorothiolate	MeSH

Chemical Formula

C₆H₁₅O₃PS₂

Average Molecular Mass

230.280 g/mol

Monoisotopic Mass

230.020 g/mol

CAS Registry Number

919-86-8

IUPAC Name

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

Traditional Name

demeton-S-methyl

SMILES

CCSCCSP(=O)(OC)OC

InChI Identifier

InChI=1S/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3

InChI Key

WEBQKRLKWNIYKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organothiophosphorus compounds. These are organic derivatives of thiophosphonic acid, thiophosphoric acid, dithiophosphoric acid, or phosphorotrithioic acid, or derivatives thereof. Thiophosphonic acid, dithiophosphoric acid, thiophosphoric acid, and phosphorotrithioic acid are thiophosphorus compounds with the formula OP(O)(=S), OP(S)(=S)O, OP(O)(=S)O, and OP(=S)(S)S, respectively.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Organothiophosphorus compounds

Sub Class

Not Available

Direct Parent

Organothiophosphorus compounds

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38624 )
organothiophosphate insecticide (CHEBI:38624 )
Organophosphorus insecticides (C18655 )

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	3.63 g/L	ALOGPS
logP	1	ALOGPS
logP	1.43	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.63 m³·mol⁻¹	ChemAxon
Polarizability	23.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-056r-9720000000-8d10969f3937f0d562a0	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	splash10-01qc-6960000000-d22dd27b6da8ccf83f75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9100000000-e0ecb0d87bcbf9f05624	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9300000000-ac614d80dbfe69dcdf5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-9860000000-a6357c3d18b62361c75c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-9620000000-7e002ba8c3de147700d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-2900000000-13ae1e2f0865adb5d7cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0016-9840000000-d41cb506d63465f9f0d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9000000000-56ff9ee06403f900485a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9100000000-761915c9cacf01b6fa2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0940000000-0075c6f82a7f3b906848	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fu-9400000000-f8f12672a8073c77411a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9000000000-a52fe1a7cd4689621ab9	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

HMDB0250995

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

Demeton-S-methyl

Chemspider ID

12938

ChEBI ID

38624

PubChem Compound ID

Not Available

Kegg Compound ID

C18655

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Demeton-S-methyl (CHEM004312)

Structure for CHEM004312: Demeton-S-methyl