Etrimfos
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Basic Info
| Common Name | Etrimfos(F06111) |
| 2D Structure | |
| FRCD ID | F06111 |
| CAS Number | 38260-54-7 |
| PubChem CID | 37995 |
| Formula | C10H17N2O4PS |
| IUPAC Name | (6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidene-$l^{5}-phosphane |
| InChI Key | FGIWFCGDPUIBEZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3 |
| Canonical SMILES | CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC |
| Isomeric SMILES | CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC |
| Synonyms |
Ekamet
Satisfar LS 5
ETRIMFOS
Etrimphos
Satisfar
38260-54-7
Ekamet G
Ekamet ULV
Satisfar DP-2
Satisfar LS 3
|
| 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 | Aryl thiophosphates |
| Direct Parent | Pyrimidinyl phosphorothioates |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidinyl phosphorothioate - Thiophosphate triester - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 292.29 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Complexity | 287 |
| Monoisotopic Mass | 292.065 |
| Exact Mass | 292.065 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9562 |
| Human Intestinal Absorption | HIA+ | 0.9845 |
| Caco-2 Permeability | Caco2- | 0.5452 |
| P-glycoprotein Substrate | Non-substrate | 0.8159 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8559 |
| Non-inhibitor | 1.0000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8927 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6365 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7535 |
| CYP450 2D6 Substrate | Non-substrate | 0.7367 |
| CYP450 3A4 Substrate | Substrate | 0.5175 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5322 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7056 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6079 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8813 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9737 |
| Non-inhibitor | 0.9547 | |
| AMES Toxicity | Non AMES toxic | 0.7351 |
| Carcinogens | Non-carcinogens | 0.7917 |
| Fish Toxicity | Low FHMT | 0.9235 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8151 |
| Honey Bee Toxicity | High HBT | 0.8565 |
| Biodegradation | Not ready biodegradable | 0.7101 |
| Acute Oral Toxicity | III | 0.8067 |
| Carcinogenicity (Three-class) | Non-required | 0.6762 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2171 | LogS |
| Caco-2 Permeability | 0.9495 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2423 | LD50, mol/kg |
| Fish Toxicity | 1.7758 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2867 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Water Melon | Japan | 0.2ppm | |||
| Other Herbs | Japan | 0.2ppm | |||
| Other Spices | Japan | 0.2ppm | |||
| Other Nuts | Japan | 0.2ppm | |||
| Walnut | Japan | 0.2ppm | |||
| Almond | Japan | 0.2ppm | |||
| Pecan | Japan | 0.2ppm | |||
| Chestnut | Japan | 0.2ppm | |||
| Ginkgo Nut | Japan | 0.2ppm | |||
| Other Oil Seeds | Japan | 0.2ppm | |||
| Rapeseeds | Japan | 10ppm | |||
| Cotton Seeds | Japan | 0.2ppm | |||
| Safflower Seeds | Japan | 0.2ppm | |||
| Sesame Seeds | Japan | 0.2ppm | |||
| Sunflower Seeds | Japan | 0.2ppm | |||
| Other Fruits | Japan | 0.2ppm | |||
| Date | Japan | 0.2ppm | |||
| Mango | Japan | 0.2ppm | |||
| Guava | Japan | 0.2ppm | |||
| Pineapple | Japan | 0.2ppm |