Pyrazoxyfen
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Basic Info
| Common Name | Pyrazoxyfen(F06063) |
| 2D Structure | |
| FRCD ID | F06063 |
| CAS Number | 71561-11-0 |
| PubChem CID | 92383 |
| Formula | C20H16Cl2N2O3 |
| IUPAC Name | 2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone |
| InChI Key | FKERUJTUOYLBKB-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 |
| Canonical SMILES | CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C |
| Isomeric SMILES | CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C |
| Synonyms |
Pyrazoxyfen
71561-11-0
Paicer
UNII-FS6C1PT8FV
2-(4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yloxy)acetophenone
SL 49
FS6C1PT8FV
2-[4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yloxy]acetophenone
2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone
2-((4-(2,4-Dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)oxy)-1-phenylethanone
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoylpyrazoles |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzoylpyrazole - Alkyl-phenylketone - Aryl-phenylketone - Phenylketone - Aryl ketone - Aryl alkyl ketone - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Pyrazole - Vinylogous amide - Vinylogous halide - Heteroaromatic compound - Azole - Ketone - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoylpyrazoles. These are aromatic compounds containing a benzoyl group substituted with a pyrazole ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 403.259 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 541 |
| Monoisotopic Mass | 402.054 |
| Exact Mass | 402.054 |
| XLogP | 3.7 |
| 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+ | 0.9793 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.8192 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7560 |
| Inhibitor | 0.7243 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7254 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8640 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7732 |
| CYP450 2D6 Substrate | Non-substrate | 0.8485 |
| CYP450 3A4 Substrate | Substrate | 0.6802 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6669 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8226 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8535 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9501 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8078 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8807 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9832 |
| Non-inhibitor | 0.7205 | |
| AMES Toxicity | Non AMES toxic | 0.6590 |
| Carcinogens | Non-carcinogens | 0.7955 |
| Fish Toxicity | High FHMT | 0.9737 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | Low HBT | 0.8875 |
| Biodegradation | Not ready biodegradable | 0.9951 |
| Acute Oral Toxicity | III | 0.8107 |
| Carcinogenicity (Three-class) | Non-required | 0.4745 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2061 | LogS |
| Caco-2 Permeability | 1.3558 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3587 | LD50, mol/kg |
| Fish Toxicity | 0.8877 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7764 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Rice | Korea | 0.05ppm |