ContaminantDB: Omethoate

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:35 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007971

Identification

Common Name

Omethoate

Class

Small Molecule

Description

Contaminant Sources

My Exposome Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Dimethoxyphosphinoylthio-N-methylacetamide	ChEBI
Dimethoxon	ChEBI
O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate	ChEBI
O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolate	ChEBI
O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate	ChEBI
O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate	ChEBI
O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate	ChEBI
O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate	ChEBI
Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester	ChEBI
O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioic acid	Generator
O,O-Dimethyl S-(N-methylcarbamoylmethyl) phosphorothiolic acid	Generator
O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphoric acid	Generator
O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioic acid	Generator
O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphoric acid	Generator
O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioic acid	Generator
Phosphorothioate, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester	Generator
Omethoic acid	Generator
2-Dimethoxyphosphorylsulphanyl-N-methylacetamide	Generator
O-Methoate	MeSH
Omethoate	MeSH

Chemical Formula

C₅H₁₂NO₄PS

Average Molecular Mass

213.190 g/mol

Monoisotopic Mass

213.022 g/mol

CAS Registry Number

1113-02-6

IUPAC Name

2-[(dimethoxyphosphoryl)sulfanyl]-N-methylethanimidic acid

Traditional Name

omethoate

SMILES

COP(=O)(OC)SCC(O)=NC

InChI Identifier

InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)

InChI Key

PZXOQEXFMJCDPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Secondary carboxylic acid amides

Alternative Parents

Substituents

Secondary carboxylic acid amide
Sulfenyl compound
Organothiophosphorus compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38730 )
organothiophosphate insecticide (CHEBI:38730 )
Organophosphorus insecticides (C18662 )

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	37.6 g/L	ALOGPS
logP	-0.61	ALOGPS
logP	-2.4	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	12.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	47.87 m³·mol⁻¹	ChemAxon
Polarizability	19.04 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1960000000-32689e71a178f441c46c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-5910000000-4fe38459de7a4446e793	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9700000000-ffbdebb0d320224c9bf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0950000000-1f0ccdc0728a5ae9fc12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0292-1910000000-628c2d458a266f7be538	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-a1f27e057b54908399bd	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

Omethoate

Chemspider ID

Not Available

ChEBI ID

38730

PubChem Compound ID

14210

Kegg Compound ID

C18662

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Omethoate (CHEM007971)

Structure for CHEM007971: Omethoate