Haloxyfop-R-Methyl
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Basic Info
| Common Name | Haloxyfop-R-Methyl(F06044) |
| 2D Structure | |
| FRCD ID | F06044 |
| CAS Number | 72619-32-0 |
| PubChem CID | 13363033 |
| Formula | C16H13ClF3NO4 |
| IUPAC Name | methyl (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate |
| InChI Key | MFSWTRQUCLNFOM-SECBINFHSA-N |
| InChI | InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1 |
| Canonical SMILES | CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl |
| Isomeric SMILES | C[C@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl |
| Synonyms |
HALOXYFOP-R-METHYL
(R)-Methyl 2-(4-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoate
Haloxyfop-P-methyl
72619-32-0
Gallant Super
UNII-7VD796HHTS
(R)-Haloxyfop methyl ester
7VD796HHTS
Eloge
Zellek Super
|
| 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 heteromonocyclic compounds |
| Substituents | 2-phenoxypropionic acid ester - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic 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 | 375.728 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Complexity | 444 |
| Monoisotopic Mass | 375.049 |
| Exact Mass | 375.049 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9823 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.6319 |
| P-glycoprotein Substrate | Non-substrate | 0.7246 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9231 |
| Non-inhibitor | 0.9824 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8937 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6938 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8155 |
| CYP450 2D6 Substrate | Non-substrate | 0.7592 |
| CYP450 3A4 Substrate | Substrate | 0.6739 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6982 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6214 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8818 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5422 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8830 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7027 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9960 |
| Non-inhibitor | 0.8463 | |
| AMES Toxicity | Non AMES toxic | 0.7310 |
| Carcinogens | Non-carcinogens | 0.9126 |
| Fish Toxicity | High FHMT | 0.6262 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9515 |
| Honey Bee Toxicity | Low HBT | 0.5431 |
| Biodegradation | Not ready biodegradable | 0.9687 |
| Acute Oral Toxicity | II | 0.7376 |
| Carcinogenicity (Three-class) | Non-required | 0.4295 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2235 | LogS |
| Caco-2 Permeability | 1.0889 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9487 | LD50, mol/kg |
| Fish Toxicity | 0.6658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5736 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pea | Austria | 0.1mg/kg |