Halfenprox
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Basic Info
| Common Name | Halfenprox(F05824) |
| 2D Structure | |
| FRCD ID | F05824 |
| CAS Number | 111872-58-3 |
| PubChem CID | 10140464 |
| Formula | C24H23BrF2O3 |
| IUPAC Name | 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene |
| InChI Key | WIFXJBMOTMKRMM-UHFFFAOYSA-N |
| InChI | InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3 |
| Canonical SMILES | CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br |
| Isomeric SMILES | CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)OC(F)(F)Br |
| Synonyms |
3-phenoxybenzyl 2-(4-difluorobromomethoxyphenyl)-2-methylpropyl ether
halfenprox
111872-58-3
fubfenprox
UNII-L5U3LY0FN8
L5U3LY0FN8
CHEBI:39368
WIFXJBMOTMKRMM-UHFFFAOYSA-N
2-(4-difluorobromomethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether
1-[(2-{4-[bromo(difluoro)methoxy]phenyl}-2-methylpropoxy)methyl]-3-phenoxybenzene
|
| 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 homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Benzylether - Phenylpropane - Phenoxy compound - Phenol ether - Trihalomethane - Dialkyl ether - Ether - Organofluoride - Organobromide - Organohalogen compound - Alkyl fluoride - Halomethane - Alkyl bromide - Organic oxygen compound - Alkyl halide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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 | 477.346 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Complexity | 503 |
| Monoisotopic Mass | 476.08 |
| Exact Mass | 476.08 |
| XLogP | 8.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| 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+ | 0.9739 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6688 |
| P-glycoprotein Substrate | Substrate | 0.5402 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5782 |
| Inhibitor | 0.6426 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7340 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7705 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8312 |
| CYP450 2D6 Substrate | Non-substrate | 0.8059 |
| CYP450 3A4 Substrate | Substrate | 0.5971 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6160 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6528 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8125 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5631 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6328 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6094 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9041 |
| Non-inhibitor | 0.5547 | |
| AMES Toxicity | Non AMES toxic | 0.8684 |
| Carcinogens | Non-carcinogens | 0.5827 |
| Fish Toxicity | High FHMT | 0.9526 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9970 |
| Honey Bee Toxicity | High HBT | 0.8149 |
| Biodegradation | Not ready biodegradable | 0.9974 |
| Acute Oral Toxicity | III | 0.6427 |
| Carcinogenicity (Three-class) | Non-required | 0.4640 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -6.4079 | LogS |
| Caco-2 Permeability | 1.3820 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0543 | LD50, mol/kg |
| Fish Toxicity | -0.1402 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7835 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spices | Japan | 1ppm | |||
| Passion Fruit | Japan | 0.5ppm | |||
| Mango | Japan | 0.5ppm | |||
| Guava | Japan | 0.5ppm | |||
| Pineapple | Japan | 0.5ppm | |||
| Avocado | Japan | 0.5ppm | |||
| Papaya | Japan | 0.5ppm | |||
| Kiwifruit | Japan | 0.1ppm | |||
| Banana | Japan | 0.5ppm | |||
| Japanese Persimmon | Japan | 0.5ppm | |||
| Nectarine | Japan | 0.5ppm | |||
| Peach | Japan | 0.1ppm | |||
| Loquat | Japan | 0.1ppm | |||
| Quince | Japan | 0.5ppm | |||
| Pear | Japan | 0.5ppm | |||
| Japanese Pear | Japan | 0.5ppm | |||
| Makuwauri Melon | Japan | 0.1ppm | |||
| Melons | Japan | 0.1ppm | |||
| Water Melon | Japan | 0.1ppm | |||
| Tea | Japan | 10ppm |