Methacrifos
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Basic Info
| Common Name | Methacrifos(F05904) |
| 2D Structure | |
| FRCD ID | F05904 |
| CAS Number | 62610-77-9 |
| PubChem CID | 3034435 |
| Formula | C7H13O5PS |
| IUPAC Name | methyl (E)-3-dimethoxyphosphinothioyloxy-2-methylprop-2-enoate |
| InChI Key | NTAHCMPOMKHKEU-AATRIKPKSA-N |
| InChI | InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+ |
| Canonical SMILES | CC(=COP(=S)(OC)OC)C(=O)OC |
| Isomeric SMILES | C/C(=C\OP(=S)(OC)OC)/C(=O)OC |
| Synonyms |
trans-Methacrifos
Methacrifos
Methacrifos (trans)
Methacrifos [ISO]
62610-77-9
UNII-GJE7U43O5E
CGA 20168
OMS-2005
GJE7U43O5E
AI3-29266
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Organic thiophosphoric acids and derivatives |
| Subclass | Thiophosphoric acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophosphate triesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Thiophosphate triester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.21 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 267 |
| Monoisotopic Mass | 240.022 |
| Exact Mass | 240.022 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8902 |
| Human Intestinal Absorption | HIA+ | 0.9623 |
| Caco-2 Permeability | Caco2- | 0.5704 |
| P-glycoprotein Substrate | Non-substrate | 0.8232 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7309 |
| Non-inhibitor | 0.9657 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9551 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6172 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8136 |
| CYP450 2D6 Substrate | Non-substrate | 0.8540 |
| CYP450 3A4 Substrate | Non-substrate | 0.5953 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7718 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7348 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9076 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6665 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7037 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7536 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9397 |
| Non-inhibitor | 0.9662 | |
| AMES Toxicity | Non AMES toxic | 0.7152 |
| Carcinogens | Carcinogens | 0.6493 |
| Fish Toxicity | High FHMT | 0.8972 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5144 |
| Honey Bee Toxicity | High HBT | 0.9693 |
| Biodegradation | Not ready biodegradable | 0.7588 |
| Acute Oral Toxicity | III | 0.7756 |
| Carcinogenicity (Three-class) | Non-required | 0.6273 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6726 | LogS |
| Caco-2 Permeability | 0.5459 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5802 | LD50, mol/kg |
| Fish Toxicity | 1.0395 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1800 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Head cabbages (Pointed head cabbages, Red cabbages, Savoy cabbages, White cabbage,) | 0242020 | European Union | 0.01* | 30/12/2015 | |
| Chinese cabbages/pe-tsai (Chinese flat cabbages/tatsoi/tai goo choi, Indian mustards/mustard greens, Komatsuna/mustard spinaches, Mizuna (4), Pak-choi/paksoi, Turnip greens/turnip tops (5), Seakale,) | 0243010 | European Union | 0.01* | 30/12/2015 | |
| Escaroles/broad-leaved endives (Curly endives/ frisée endives, Dandelions, Puntarelle, Radicchio/red-leaved chicories, Sugar loaf chicories, Wild chicories/common chicories,) | 0251030 | European Union | 0.01* | 30/12/2015 | |
| Cresses and other sprouts and shoots (Alfalfa/lucerne sprouts, Chinese chives/oriental garlic/garlic chives sprouts, Broccoli sprouts, Daikon/Japanese radish sprouts, Ginger shoots, Mung bean sprou... | 0251040 | European Union | 0.01* | 30/12/2015 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.02* | 30/12/2015 | |
| Asparagus (Hop sprouts,) | 0270010 | European Union | 0.01* | 30/12/2015 | |
| Cultivated fungi (Common mushrooms/button mushrooms/champignons mushrooms, Corn smuts/ Mexican truffles, Enokitake/winter mushrooms, Fusarium venenatum, Horse mushrooms, Jew's ears/hirneola, Nameko... | 0280010 | European Union | 0.01* | 30/12/2015 | |
| Wheat (Durum wheat, Einkorn wheat/small spelt/one-grain wheat, Emmer wheat, Khorasan wheat, Spelt, Triticale, Other species of genus Triticum, not elsewhere mentioned,) | 0500090 | European Union | 0.01* | 30/12/2015 | |
| 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* | 30/12/2015 | |
| Bark spices | 0830000 | European Union | 0.05* | 30/12/2015 | |
| Others (2) (Birches (trunk sap), Manna ashes (trunk sap), Maples (trunk sap), Palms (trunk sap), Palms (trunk sap), Other sugar plants,) | 0900990 | European Union | 0.01* | 30/12/2015 | |
| Edible offals (other than liver and kidney) | 1017050 | European Union | 0.01* | 30/12/2015 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.01* | 30/12/2015 | |
| Kidney | 1017040 | European Union | 0.01* | 30/12/2015 | |
| Others (2) | 0212990 | European Union | 0.01* | 30/12/2015 | |
| Citrus fruits | 0110000 | 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 |