Oxydemeton-Methyl
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Basic Info
| Common Name | Oxydemeton-Methyl(F06034) |
| 2D Structure | |
| FRCD ID | F06034 |
| CAS Number | 301-12-2 |
| PubChem CID | 4618 |
| Formula | C6H15O4PS2 |
| IUPAC Name | 1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane |
| InChI Key | PMCVMORKVPSKHZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 |
| Canonical SMILES | CCS(=O)CCSP(=O)(OC)OC |
| Isomeric SMILES | CCS(=O)CCSP(=O)(OC)OC |
| Synonyms |
OXYDEMETON-METHYL
Oxydemeton methyl
Metasystox-R
Demeton-S-methyl sulfoxide
301-12-2
Methyl oxydemeton S
oxdemetonmethyl
Metasystemox
Oxydemetonmethyl
Aimco systox
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organosulfur compounds |
| Class | Sulfoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sulfoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Sulfoxide - Sulfenyl compound - Sulfinyl compound - Organothiophosphorus compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sulfoxides. These are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.276 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 201 |
| Monoisotopic Mass | 246.015 |
| Exact Mass | 246.015 |
| XLogP | -0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9526 |
| Human Intestinal Absorption | HIA+ | 0.9559 |
| Caco-2 Permeability | Caco2- | 0.5717 |
| P-glycoprotein Substrate | Non-substrate | 0.6409 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6303 |
| Non-inhibitor | 0.9798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9096 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4485 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8000 |
| CYP450 2D6 Substrate | Non-substrate | 0.8613 |
| CYP450 3A4 Substrate | Non-substrate | 0.5169 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8372 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7806 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6981 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9358 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9140 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5996 |
| Non-inhibitor | 0.7808 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.6473 |
| Fish Toxicity | High FHMT | 0.6351 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6978 |
| Honey Bee Toxicity | High HBT | 0.8934 |
| Biodegradation | Not ready biodegradable | 0.7207 |
| Acute Oral Toxicity | I | 0.7779 |
| Carcinogenicity (Three-class) | Non-required | 0.7318 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9181 | LogS |
| Caco-2 Permeability | 0.2958 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.8830 | LD50, mol/kg |
| Fish Toxicity | 1.8344 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3452 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Macadamias | 0120070 | European Union | 0.02* | 26/04/2013 |