Dioxathion
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Basic Info
| Common Name | Dioxathion(F06198) |
| 2D Structure | |
| FRCD ID | F06198 |
| CAS Number | 78-34-2 |
| PubChem CID | 6531 |
| Formula | C12H26O6P2S4 |
| IUPAC Name | (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-$l^{5}-phosphane |
| InChI Key | VBKKVDGJXVOLNE-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3 |
| Canonical SMILES | CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC |
| Isomeric SMILES | CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC |
| Synonyms |
78-34-2
DIOXATHION
Dioxation
Navadel
Deltic
Dioxane phosphate
Delnatex
Delnav
Kavadel
Hercules ac528
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,4-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-dioxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dithiophosphate o-ester - Dithiophosphate s-ester - Para-dioxane - Organic dithiophosphate - Oxacycle - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 456.522 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Complexity | 395 |
| Monoisotopic Mass | 456.009 |
| Exact Mass | 456.009 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9400 |
| Human Intestinal Absorption | HIA+ | 0.8424 |
| Caco-2 Permeability | Caco2- | 0.5345 |
| P-glycoprotein Substrate | Non-substrate | 0.7652 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6676 |
| Non-inhibitor | 0.9273 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8851 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6131 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8577 |
| CYP450 2D6 Substrate | Non-substrate | 0.8012 |
| CYP450 3A4 Substrate | Non-substrate | 0.5415 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7632 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7016 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9022 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5836 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6386 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5740 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8193 |
| Non-inhibitor | 0.8942 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.6817 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9828 |
| Honey Bee Toxicity | High HBT | 0.8797 |
| Biodegradation | Not ready biodegradable | 0.9934 |
| Acute Oral Toxicity | I | 0.7748 |
| Carcinogenicity (Three-class) | Non-required | 0.6953 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8409 | LogS |
| Caco-2 Permeability | 0.8232 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 4.3266 | LD50, mol/kg |
| Fish Toxicity | 1.8608 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2128 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Hemp Seed | Britain | 0.05mg/kg | |||
| Other Leafy Brassicas | Britain | 0.05mg/kg | |||
| Kumquats | Britain | 0.05mg/kg | |||
| Other Small Fruit & Berries (Other Than Wild) | Britain | 0.05mg/kg | |||
| Button Mushroom | Japan | 0.05ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.05ppm | |||
| Table olives (Chinese black olives, Chinese white olives, Desert dates,) | 0161030 | European Union | 0.01* | 30/12/2015 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 30/12/2015 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 30/12/2015 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 30/12/2015 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 30/12/2015 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 30/12/2015 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 0110990 | European Union | 0.01* | 30/12/2015 | |
| Tree nuts | 0120000 | European Union | 0.02* | 30/12/2015 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.02* | 30/12/2015 | |
| Brazil nuts | 0120020 | European Union | 0.02* | 30/12/2015 | |
| Cashew nuts | 0120030 | European Union | 0.02* | 30/12/2015 | |
| Chestnuts | 0120040 | European Union | 0.02* | 30/12/2015 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.02* | 30/12/2015 |