Omethoate
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Omethoate(F06066) |
| 2D Structure | |
| FRCD ID | F06066 |
| CAS Number | 1113-02-6 |
| PubChem CID | 14210 |
| Formula | C5H12NO4PS |
| IUPAC Name | 2-dimethoxyphosphorylsulfanyl-N-methylacetamide |
| InChI Key | PZXOQEXFMJCDPG-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7) |
| Canonical SMILES | CNC(=O)CSP(=O)(OC)OC |
| Isomeric SMILES | CNC(=O)CSP(=O)(OC)OC |
| Synonyms |
Dimethoate PO isologue
OMETHOATE
Dimethoxon
1113-02-6
Folimat
PO-Dimethoate
Dimethoate O-analog
Omethoat
Dimethoate-met
P=O-Rogor
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | Secondary carboxylic acid amides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Description | This compound belongs to the class of organic compounds known as secondary carboxylic acid amides. These are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 213.188 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 190 |
| Monoisotopic Mass | 213.022 |
| Exact Mass | 213.022 |
| XLogP | -0.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9863 |
| Human Intestinal Absorption | HIA+ | 0.9062 |
| Caco-2 Permeability | Caco2- | 0.5670 |
| P-glycoprotein Substrate | Non-substrate | 0.8044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7868 |
| Non-inhibitor | 0.9725 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9385 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6555 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7693 |
| CYP450 2D6 Substrate | Non-substrate | 0.8122 |
| CYP450 3A4 Substrate | Substrate | 0.5371 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7804 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8005 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9212 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7411 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8385 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9069 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9873 |
| Non-inhibitor | 0.9354 | |
| AMES Toxicity | AMES toxic | 0.6689 |
| Carcinogens | Non-carcinogens | 0.5745 |
| Fish Toxicity | Low FHMT | 0.5938 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8539 |
| Biodegradation | Ready biodegradable | 0.6385 |
| Acute Oral Toxicity | I | 0.7815 |
| Carcinogenicity (Three-class) | Non-required | 0.7049 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3667 | LogS |
| Caco-2 Permeability | 0.3745 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.8206 | LD50, mol/kg |
| Fish Toxicity | 1.4944 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1707 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Breadfruits (Jackfruits, Other species of genus Artocarpus, not elsewhere mentioned,) | 0163090 | European Union | 0.01* | 17/01/2018 | |
| Head cabbages (Pointed head cabbages, Red cabbages, Savoy cabbages, White cabbage,) | 0242020 | European Union | 0.01* | 17/01/2018 | |
| Others (2) | 0402990 | European Union | 0.01* | 17/01/2018 | |
| Buckwheat and other pseudocereals (Amaranth/kiwicha, Amaranth/kiwicha, Amaranth/kiwicha, Kaniwa/canihua, Quinoa, Chia seeds,) | 0500020 | European Union | 0.01* | 17/01/2018 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 17/01/2018 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 17/01/2018 | |
| Nutmeg (Annatto, Candlenut, Wattleseeds, Calabash nutmeg,) | 0810090 | European Union | 0.05* | 17/01/2018 | |
| Peppercorn (black, green and white) (Brazilian pepper, Cubeb/tailed pepper, Grain of paradise, Long pepper/pipali, Pink pepper, Sumac, West African pepper,) | 0820060 | European Union | 0.05* | 17/01/2018 | |
| Tea | Japan | 1ppm | |||
| Other Nuts | Japan | 0.1ppm | |||
| Walnut | Japan | 0.2ppm | |||
| Almond | Japan | 0.2ppm | |||
| Pecan | Japan | 0.2ppm | |||
| Chestnut | Japan | 0.2ppm | |||
| Ginkgo Nut | Japan | 0.2ppm | |||
| Carrots | Korea | 0.01ppm | |||
| Peanuts | Korea | 0.01ppm | |||
| Cucumbers | Korea | 0.01ppm | |||
| Peas | Korea | 0.01ppm | |||
| Lettuce | Korea | 0.01ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Omethoate treatment mitigates high salt stress inhibited maize seed germination. | Pestic Biochem Physiol | 2018 Jan | 29463412 |
| Probabilistic dietary risk assessment of pesticide residues in foods for theGerman population based on food monitoring data from 2009 to 2014. | J Expo Sci Environ Epidemiol | 2018 Jan | 28677675 |
| Fluorescence Determination of Omethoate Based on a Dual Strategy for ImprovingSensitivity. | J Agric Food Chem | 2017 Apr 3 | 28350464 |
| Quantum dot-DNA aptamer conjugates coupled with capillary electrophoresis: Auniversal strategy for ratiometric detection of organophosphorus pesticides. | Talanta | 2016 | 26695234 |
| Colorimetric and Phosphorimetric Dual-Signaling Strategy Mediated by Inner FilterEffect for Highly Sensitive Assay of Organophosphorus Pesticides. | J Agric Food Chem | 2015 Oct 14 | 26411607 |
| Degradation of four organophosphorous pesticides catalyzed by chitosan-metalcoordination complexes. | Environ Sci Pollut Res Int | 2015 Oct | 26003089 |
| Direct Immersion Solid-Phase Microextraction with Matrix-Compatible Fiber Coatingfor Multiresidue Pesticide Analysis of Grapes by GasChromatography-Time-of-Flight Mass Spectrometry (DI-SPME-GC-ToFMS). | J Agric Food Chem | 2015 May 13 | 25856792 |
| Monitoring of pesticide residues levels in fresh vegetable form Heibei Province, North China. | Environ Monit Assess | 2014 Oct | 24869955 |
| Organophosphorus pesticides detection using broad-specific single-stranded DNAbased fluorescence polarization aptamer assay. | Biosens Bioelectron | 2014 May 15 | 24384262 |
| Organophosphorus pesticide residues in vegetables from farms, markets, and asupermarket around Kwan Phayao Lake of Northern Thailand. | Arch Environ Contam Toxicol | 2014 Jul | 24609615 |
| Pesticide residues in cashew apple, guava, kaki and peach: GC-μECD, GC-FPD andLC-MS/MS multiresidue method validation, analysis and cumulative acute riskassessment. | Food Chem | 2014 Dec 1 | 24996324 |
| Development of a single aptamer-based surface enhanced Raman scattering methodfor rapid detection of multiple pesticides. | Analyst | 2014 Apr 21 | 24551875 |
| Ensuring selectivity and sensitivity by timed- and ultra-selective reactionmonitoring during gas chromatography-tandem mass spectrometric determination ofpesticides. | J Chromatogr A | 2013 Nov 29 | 24161146 |
| Dispersive microextraction based on "magnetic water" coupled to gaschromatography/mass spectrometry for the fast determination of organophosphoruspesticides in cold-pressed vegetable oils. | J Agric Food Chem | 2013 Jun 5 | 23687955 |
| Pesticide residues in market foods in Shaanxi Province of China in 2010. | Food Chem | 2013 Jun 1 | 23411338 |
| Computational and experimental investigation of molecular imprinted polymers for selective extraction of dimethoate and its metabolite omethoate from olive oil. | J Chromatogr A | 2013 Jan 25 | 23290360 |
| Simultaneous determination of nine trace organophosphorous pesticide residues in fruit samples using molecularly imprinted matrix solid-phase dispersion followed by gas chromatography. | J Agric Food Chem | 2013 Apr 24 | 23544352 |
| Selection of DNA aptamers that bind to four organophosphorus pesticides. | Biotechnol Lett | 2012 May | 22261866 |
| Chromogenic platform based on recombinant Drosophila melanogasteracetylcholinesterase for visible unidirectional assay of organophosphate andcarbamate insecticide residues. | Anal Chim Acta | 2012 Mar 30 | 22365130 |
| Reduction of pesticide residues on fresh vegetables with electrolyzed watertreatment. | J Food Sci | 2011 May | 22420563 |