ContaminantDB: Thiometon

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:47 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007980

Identification

Common Name

Thiometon

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ekatin	ChEBI
m 81	ChEBI
O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate	ChEBI
Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester	ChEBI
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate	ChEBI
O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphoric acid	Generator
Phosphorodithioate, S-(2-(ethylthio)ethyl) O,O-dimethyl ester	Generator
S-[2-(Ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphate	Generator
S-[2-(Ethylsulphanyl)ethyl] O,O-dimethyl dithiophosphoric acid	Generator
2-Ethylsulphanylethylsulphanyl-dimethoxy-sulphanylidene-$l^{5}-phosphane	Generator
Intration	MeSH
Thiometon	MeSH

Chemical Formula

C₆H₁₅O₂PS₃

Average Molecular Mass

246.340 g/mol

Monoisotopic Mass

245.997 g/mol

CAS Registry Number

640-15-3

IUPAC Name

O,O-dimethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate

Traditional Name

veltin

SMILES

CCSCCSP(=S)(OC)OC

InChI Identifier

InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3

InChI Key

OPASCBHCTNRLRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38962 )
organothiophosphate insecticide (CHEBI:38962 )
Organophosphorus insecticides (C18665 )

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	0.039 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.32	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.62 m³·mol⁻¹	ChemAxon
Polarizability	25.3 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	splash10-05di-9720000000-47f80bbdd248824da0f3	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	splash10-01p9-9550000000-3d1d8e08ce7c986ada99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-9100000000-b0925a28ad30ba94f6b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9000000000-eb41df47bf192e1ebc5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-8790000000-05daa853bb8cf58c952a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9440000000-668dc2c749c0324d0be4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01q9-5900000000-ec5f92320653a076a34b	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

HMDB0259016

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00018849

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

12024

ChEBI ID

38962

PubChem Compound ID

Not Available

Kegg Compound ID

C18665

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Thiometon (CHEM007980)

Structure for CHEM007980: Thiometon