Flufenpyr-Ethyl
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Flufenpyr-Ethyl(F05073) |
| 2D Structure | |
| Description | Flufenpyr-ethyl is a contact herbicide for use on potatoes, maize, soya and wheat to control broad-leaved weeds. |
| FRCD ID | F05073 |
| CAS Number | 188489-07-8 |
| PubChem CID | 3083546 |
| Formula | C16H13ClF4N2O4 |
| IUPAC Name | ethyl 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate |
| InChI Key | DNUAYCRATWAJQE-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3 |
| Canonical SMILES | CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl |
| Isomeric SMILES | CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl |
| Synonyms |
Acetic acid, (2-chloro-4-fluoro-5-(5-methyl-6-oxo-4-(trifluoromethyl)-1(6H)-pyridazinyl)phenoxy)-, ethyl ester
Flufenpyr-ethyl
188489-07-8
UNII-OEE6QKB5MY
Flufenpyr-ethyl [ISO:BSI]
OEE6QKB5MY
S-3153
ethyl {2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl]phenoxy}acetate
ethyl 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
AC1MJ0TA
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxyacetic acid derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxyacetic acid derivatives |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Pyridazinone - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyridazine - Heteroaromatic compound - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 408.734 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Complexity | 653 |
| Monoisotopic Mass | 408.05 |
| Exact Mass | 408.05 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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+ | 0.9059 |
| Human Intestinal Absorption | HIA+ | 0.9912 |
| Caco-2 Permeability | Caco2- | 0.5446 |
| P-glycoprotein Substrate | Non-substrate | 0.6611 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6318 |
| Non-inhibitor | 0.6921 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9215 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7526 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8347 |
| CYP450 2D6 Substrate | Non-substrate | 0.8384 |
| CYP450 3A4 Substrate | Substrate | 0.6888 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5367 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8605 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8045 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9033 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9810 |
| Inhibitor | 0.5562 | |
| AMES Toxicity | Non AMES toxic | 0.6354 |
| Carcinogens | Non-carcinogens | 0.7052 |
| Fish Toxicity | High FHMT | 0.9956 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9901 |
| Honey Bee Toxicity | Low HBT | 0.9097 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7088 |
| Carcinogenicity (Three-class) | Non-required | 0.4906 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8011 | LogS |
| Caco-2 Permeability | 0.7189 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5365 | LD50, mol/kg |
| Fish Toxicity | 0.9401 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7457 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Sugarcane | Japan | 0.01ppm | |||
| Soybeans,Dry | Japan | 0.01ppm | |||
| Green Soybeans | Japan | 0.01ppm | |||
| Corn(Maize) | Japan | 0.01ppm |