Tolfenpyrad
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Basic Info
| Common Name | Tolfenpyrad(F06117) |
| 2D Structure | |
| FRCD ID | F06117 |
| CAS Number | 129558-76-5 |
| PubChem CID | 10110536 |
| Formula | C21H22ClN3O2 |
| IUPAC Name | 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide |
| InChI Key | WPALTCMYPARVNV-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26) |
| Canonical SMILES | CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C |
| Isomeric SMILES | CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C |
| Synonyms |
tolfenpyrad
129558-76-5
4-chloro-3-ethyl-1-methyl-N-(4-(p-tolyloxy)benzyl)-1H-pyrazole-5-carboxamide
OMI 88
Hachihachi EC
UNII-OHA74571QT
OHA74571QT
CHEBI:38628
WPALTCMYPARVNV-UHFFFAOYSA-N
NAI 2302
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - 2-heteroaryl carboxamide - Phenoxy compound - Pyrazole-5-carboxamide - Phenol ether - Toluene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Vinylogous halide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 383.876 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 476 |
| Monoisotopic Mass | 383.14 |
| Exact Mass | 383.14 |
| XLogP | 4.7 |
| 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+ | 0.9703 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5081 |
| P-glycoprotein Substrate | Non-substrate | 0.6325 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7743 |
| Inhibitor | 0.5616 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6024 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8354 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7763 |
| CYP450 2D6 Substrate | Non-substrate | 0.7581 |
| CYP450 3A4 Substrate | Substrate | 0.7370 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7921 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8393 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7025 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8884 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5153 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8831 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9136 |
| Inhibitor | 0.6307 | |
| AMES Toxicity | Non AMES toxic | 0.6217 |
| Carcinogens | Non-carcinogens | 0.6636 |
| Fish Toxicity | High FHMT | 0.9673 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9467 |
| Honey Bee Toxicity | Low HBT | 0.8337 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6408 |
| Carcinogenicity (Three-class) | Non-required | 0.5247 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8154 | LogS |
| Caco-2 Permeability | 1.2644 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4343 | LD50, mol/kg |
| Fish Toxicity | 1.2532 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6010 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spices | Japan | 3ppm | |||
| Tea | Japan | 15ppm | |||
| Peach | Japan | 0.2ppm | |||
| Pear | Japan | 2ppm | |||
| Japanese Pear | Japan | 2ppm | |||
| Other Citrus Fruits | Japan | 3ppm | |||
| Lime | Japan | 3ppm | |||
| Grapefruit | Japan | 3ppm | |||
| Orange(Including Navel Orange) | Japan | 3ppm | |||
| Lemon | Japan | 3ppm | |||
| Citrus Natsudaidai,Whole | Japan | 3ppm | |||
| Unshu Orange,Pulp | Japan | 0.1ppm | |||
| Other Cucurbitaceous Vegetables | Japan | 2ppm | |||
| Water Melon | Japan | 0.05ppm | |||
| Cucumber(Including Gherkin) | Japan | 1ppm | |||
| Egg Plant | Japan | 2ppm | |||
| Tomato | Japan | 2ppm | |||
| Broccoli | Japan | 1ppm | |||
| Cabbage | Japan | 0.3ppm | |||
| Chinese Cabbage | Japan | 0.5ppm |