Benzofenap
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Basic Info
| Common Name | Benzofenap(F05792) |
| 2D Structure | |
| FRCD ID | F05792 |
| CAS Number | 82692-44-2 |
| PubChem CID | 94686 |
| Formula | C22H20Cl2N2O3 |
| IUPAC Name | 2-[4-(2,4-dichloro-3-methylbenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-(4-methylphenyl)ethanone |
| InChI Key | JDWQITFHZOBBFE-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 |
| Canonical SMILES | CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl |
| Isomeric SMILES | CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl |
| Synonyms |
Benzofenap
Yukawide
Benzofenap [ISO]
82692-44-2
UNII-WC7DBL9WD6
MY-71
WC7DBL9WD6
2-(4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy)-4'-methylacetophenone
2-[4-(2,4-dichloro-3-methylbenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-(4-methylphenyl)ethanone
Ethanone, 2-((4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl)oxy)-1-(4-methylphenyl)-
|
| 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 - Aryl-phenylketone - Alkyl-phenylketone - Phenylketone - 1,3-dichlorobenzene - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Alkyl aryl ether - Halobenzene - Toluene - Aryl halide - Aryl chloride - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Vinylogous halide - Ketone - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic oxide - 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 | 431.313 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 597 |
| Monoisotopic Mass | 430.085 |
| Exact Mass | 430.085 |
| XLogP | 4.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.9792 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5074 |
| P-glycoprotein Substrate | Non-substrate | 0.8233 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6893 |
| Inhibitor | 0.8078 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7545 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8632 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7608 |
| CYP450 2D6 Substrate | Non-substrate | 0.8348 |
| CYP450 3A4 Substrate | Substrate | 0.7058 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5837 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8115 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8703 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9288 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6393 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8611 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9818 |
| Non-inhibitor | 0.7003 | |
| AMES Toxicity | Non AMES toxic | 0.6554 |
| Carcinogens | Non-carcinogens | 0.7632 |
| Fish Toxicity | High FHMT | 0.9738 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9861 |
| Honey Bee Toxicity | Low HBT | 0.8708 |
| Biodegradation | Not ready biodegradable | 0.9964 |
| Acute Oral Toxicity | IV | 0.6219 |
| Carcinogenicity (Three-class) | Non-required | 0.4617 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3073 | LogS |
| Caco-2 Permeability | 1.4328 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9564 | LD50, mol/kg |
| Fish Toxicity | 0.9024 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8119 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm |