Quizalofop-P-Ethyl
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Basic Info
| Common Name | Quizalofop-P-Ethyl(F05767) |
| 2D Structure | |
| FRCD ID | F05767 |
| CAS Number | 100646-51-3 |
| PubChem CID | 1617113 |
| Formula | C19H17ClN2O4 |
| IUPAC Name | ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate |
| InChI Key | OSUHJPCHFDQAIT-GFCCVEGCSA-N |
| InChI | InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1 |
| Canonical SMILES | CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl |
| Isomeric SMILES | CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl |
| Synonyms |
Quizalofop-p-ethyl
100646-51-3
Assure II
Targa Super
Quizalofop-P-ethyl [ISO]
UNII-1U4923B12R
DPX-Y6202-31
NCI-861094
Ethyl (R)-2-(4-((6-chloro-2-quinoxalinyl)oxy)phenoxy)propanoate
1U4923B12R
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenoxypropionic acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-phenoxypropionic acid ester - Diaryl ether - Phenoxyacetate - Diazanaphthalene - Quinoxaline - Phenol ether - Phenoxy compound - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyrazine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organohalogen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 372.805 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 459 |
| Monoisotopic Mass | 372.088 |
| Exact Mass | 372.088 |
| XLogP | 4.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9375 |
| Human Intestinal Absorption | HIA+ | 0.9889 |
| Caco-2 Permeability | Caco2- | 0.5086 |
| P-glycoprotein Substrate | Substrate | 0.5144 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8456 |
| Non-inhibitor | 0.8499 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8908 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5180 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8713 |
| CYP450 2D6 Substrate | Non-substrate | 0.7922 |
| CYP450 3A4 Substrate | Substrate | 0.6317 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8066 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9584 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5194 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7198 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8325 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9959 |
| Non-inhibitor | 0.8185 | |
| AMES Toxicity | Non AMES toxic | 0.6324 |
| Carcinogens | Non-carcinogens | 0.9070 |
| Fish Toxicity | Low FHMT | 0.5527 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9743 |
| Honey Bee Toxicity | Low HBT | 0.6016 |
| Biodegradation | Not ready biodegradable | 0.9942 |
| Acute Oral Toxicity | III | 0.7756 |
| Carcinogenicity (Three-class) | Non-required | 0.6247 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3118 | LogS |
| Caco-2 Permeability | 0.8263 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4188 | LD50, mol/kg |
| Fish Toxicity | 0.9059 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6834 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Potato | France | 0.05mg/kg | |||
| Onions | Israel | 0.1mg/kg | |||
| Vegetable | Austria | 0.05mg/kg | |||
| Fruit | Austria | 0.05mg/kg | |||
| Strawberry | France | 0.05mg/kg | |||
| Melon | France | 0.05mg/kg | |||
| Pepper | France | 0.05mg/kg | |||
| Plum | France | 0.05mg/kg | |||
| Aubergine | France | 0.05mg/kg | |||
| Celery | France | 0.1mg/kg | |||
| Pea | France | 0.05mg/kg | |||
| Tomato | Israel | 0.1mg/kg | |||
| Cabbage | Israel | 0.1mg/kg | |||
| Citrus Fruits | Israel | 0.1mg/kg | |||
| Peppers | Israel | 0.1mg/kg | |||
| Carrots | Israel | 0.1mg/kg | |||
| Cauliflower | Israel | 0.1mg/kg | |||
| Cucumbers | Israel | 0.1mg/kg | |||
| Pears | Israel | 0.1mg/kg | |||
| Apples | Israel | 0.1mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Chiral quizalofop-ethyl and its metabolite quizalofop-acid in soils: Enantioselective degradation, enzymes interaction and toxicity to Eisenia foetida. | Chemosphere | 2016 Jun | 26971169 |