Propaquizafop
(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 | Propaquizafop(F05858) |
| 2D Structure | |
| FRCD ID | F05858 |
| CAS Number | 111479-05-1 |
| PubChem CID | 16213016 |
| Formula | C22H22ClN3O5 |
| IUPAC Name | 2-(propan-2-ylideneamino)oxyethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate |
| InChI Key | FROBCXTULYFHEJ-OAHLLOKOSA-N |
| InChI | InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 |
| Canonical SMILES | CC(C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl |
| Isomeric SMILES | C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl |
| Synonyms |
Propaquizafop
Shogun
UNII-24I4RS543N
111479-05-1
CHEBI:82034
24I4RS543N
AGIL
Propaquizafop [ISO]
Ro 17-3664
2-Isopropylideneamino-oxyethyl (R)-2-(4-(6-chloroquinoxalin-2-yloxy)phenoxy)propionate
|
| 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 - Oxime ether - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - 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 | 443.884 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Complexity | 596 |
| Monoisotopic Mass | 443.125 |
| Exact Mass | 443.125 |
| XLogP | 4.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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+ | 0.8162 |
| Human Intestinal Absorption | HIA+ | 0.9726 |
| Caco-2 Permeability | Caco2- | 0.5740 |
| P-glycoprotein Substrate | Substrate | 0.5993 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5058 |
| Inhibitor | 0.5155 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6668 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6299 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8391 |
| CYP450 2D6 Substrate | Non-substrate | 0.7843 |
| CYP450 3A4 Substrate | Substrate | 0.7675 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5065 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6237 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8685 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5765 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9089 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6289 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9783 |
| Non-inhibitor | 0.7252 | |
| AMES Toxicity | Non AMES toxic | 0.5273 |
| Carcinogens | Non-carcinogens | 0.7958 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9845 |
| Honey Bee Toxicity | Low HBT | 0.6540 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | IV | 0.6156 |
| Carcinogenicity (Three-class) | Non-required | 0.5351 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8023 | LogS |
| Caco-2 Permeability | 0.7349 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9792 | LD50, mol/kg |
| Fish Toxicity | 0.9303 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7640 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Peas | Japan | 0.05ppm | |||
| Milk | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.02ppm | |||
| Pig,Edible Offal | Japan | 0.02ppm | |||
| Cattle,Edible Offal | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.02ppm | |||
| Pig,Kidney | Japan | 0.02ppm | |||
| Cattle,Kidney | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.02ppm | |||
| Pig,Liver | Japan | 0.02ppm | |||
| Cattle,Liver | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.02ppm | |||
| Pig,Fat | Japan | 0.02ppm | |||
| Cattle,Fat | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.02ppm | |||
| Pig,Muscle | Japan | 0.02ppm | |||
| Cattle,Muscle | Japan | 0.02ppm | |||
| Other Herbs | Japan | 0.05ppm | |||
| Other Spices | Japan | 0.05ppm | |||
| Other Nuts | Japan | 0.05ppm |