Thiometon
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Basic Info
| Common Name | Thiometon(F05920) |
| 2D Structure | |
| FRCD ID | F05920 |
| CAS Number | 640-15-3 |
| PubChem CID | 12541 |
| Formula | C6H15O2PS3 |
| IUPAC Name | 2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-$l^{5}-phosphane |
| InChI Key | OPASCBHCTNRLRM-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3 |
| Canonical SMILES | CCSCCSP(=S)(OC)OC |
| Isomeric SMILES | CCSCCSP(=S)(OC)OC |
| Synonyms |
THIOMETON
Ekatin
Dithiomethon
Intrathion
Intration
Luxistelm
Dithiometasystox
Ekatin aerosol
640-15-3
Ekatin ULV
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic dithiophosphoric acids and derivatives |
| Subclass | Dithiophosphate O-esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dithiophosphate O-esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Description | This compound 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). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 246.338 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 146 |
| Monoisotopic Mass | 245.997 |
| Exact Mass | 245.997 |
| XLogP | 2.7 |
| 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+ | 0.9759 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.6661 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7123 |
| Non-inhibitor | 0.9617 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8961 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4666 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7747 |
| CYP450 2D6 Substrate | Non-substrate | 0.8384 |
| CYP450 3A4 Substrate | Non-substrate | 0.5829 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7988 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7652 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8996 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7121 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9084 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8371 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6317 |
| Non-inhibitor | 0.7695 | |
| AMES Toxicity | Non AMES toxic | 0.9325 |
| Carcinogens | Carcinogens | 0.6450 |
| Fish Toxicity | High FHMT | 0.6076 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5951 |
| Honey Bee Toxicity | High HBT | 0.9308 |
| Biodegradation | Not ready biodegradable | 0.9340 |
| Acute Oral Toxicity | I | 0.7966 |
| Carcinogenicity (Three-class) | Non-required | 0.6765 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1525 | LogS |
| Caco-2 Permeability | 0.9661 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.8199 | LD50, mol/kg |
| Fish Toxicity | 2.0736 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3866 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Apple | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.05ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.10ppm | |||
| Other Cruciferous Vegetables | Japan | 0.10ppm | |||
| Other Poultry,Eggs | Japan | 0.05ppm | |||
| Chicken,Eggs | Japan | 0.05ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.05ppm | |||
| Chicken,Edible Offal | Japan | 0.05ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Other Poultry Animals,Liver | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Other Poultry Animals,Fat | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm | |||
| Milk | Japan | 0.05ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.05ppm | |||
| Pig,Edible Offal | Japan | 0.05ppm | |||
| Cattle,Edible Offal | Japan | 0.05ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Monitoring of pesticides and heavy metals in cucumber fruits produced fromdifferent farming systems. | Chemosphere | 2009 May | 19237184 |
| Evaluation of some pollutant levels in conventionally and organically farmedpotato tubers and their risks to human health. | Food Chem Toxicol | 2009 Mar | 19138717 |
| Reaction of thiometon and disulfoton with reduced sulfur species in simulatednatural environment. | J Agric Food Chem | 2006 Oct 4 | 17002449 |
| [Degradation of thiometon in ethyl acetate]. | Shokuhin Eiseigaku Zasshi | 2001 Apr | 11486375 |
| Investigation of the Heterogeneously Catalyzed Hydrolysis of OrganophosphorusPesticides. | J Agric Food Chem | 1998 Jan 19 | 10554241 |