Pirimiphos-Ethyl
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Basic Info
| Common Name | Pirimiphos-Ethyl(F05926) |
| 2D Structure | |
| FRCD ID | F05926 |
| CAS Number | 23505-41-1 |
| PubChem CID | 31957 |
| Formula | C13H24N3O3PS |
| IUPAC Name | 4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine |
| InChI Key | TZBPRYIIJAJUOY-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3 |
| Canonical SMILES | CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C |
| Isomeric SMILES | CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C |
| Synonyms |
Pirimiphos ethyl
Ethyl pirimiphos
Pirimiphos-ethyl
Pirimifosethyl
Primicid
Primotec
Fernex
Solgard
23505-41-1
PIRIMIFOS-ETHYL
|
| 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 - Dialkylarylamine - Thiophosphate triester - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - 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 | 333.387 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Complexity | 335 |
| Monoisotopic Mass | 333.128 |
| Exact Mass | 333.128 |
| XLogP | 4.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9804 |
| Caco-2 Permeability | Caco2- | 0.5417 |
| P-glycoprotein Substrate | Non-substrate | 0.7055 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5752 |
| Non-inhibitor | 0.9906 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8505 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7792 |
| CYP450 2D6 Substrate | Non-substrate | 0.7382 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5541 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6112 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8912 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5527 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5418 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8089 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8733 |
| Non-inhibitor | 0.7680 | |
| AMES Toxicity | Non AMES toxic | 0.6895 |
| Carcinogens | Non-carcinogens | 0.7193 |
| Fish Toxicity | Low FHMT | 0.5596 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7471 |
| Honey Bee Toxicity | High HBT | 0.7855 |
| Biodegradation | Not ready biodegradable | 0.9835 |
| Acute Oral Toxicity | II | 0.7258 |
| Carcinogenicity (Three-class) | Non-required | 0.6036 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9170 | LogS |
| Caco-2 Permeability | 1.1026 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.3457 | LD50, mol/kg |
| Fish Toxicity | 1.7430 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3476 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Garlic | Korea | 00.1ppm | |||
| Peanuts | Korea | 0.1ppm | |||
| Bananas | Korea | 0.02ppm |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Multiresidue method for simultaneous analysis of aflatoxin M1, avermectins, organophosphate pesticides and milbemycin in milk by ultra-performance liquid chromatography coupled to tandem mass spectrometry. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2016 Jun | 27144891 |