Pyrifenox
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Basic Info
| Common Name | Pyrifenox(F06041) |
| 2D Structure | |
| FRCD ID | F06041 |
| CAS Number | 88283-41-4 |
| PubChem CID | 55790 |
| Formula | C14H12Cl2N2O |
| IUPAC Name | 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine |
| InChI Key | CKPCAYZTYMHQEX-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3 |
| Canonical SMILES | CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl |
| Isomeric SMILES | CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl |
| Synonyms |
1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine
Pyrifenox
CKPCAYZTYMHQEX-UHFFFAOYSA-N
88283-41-4
CHEBI:81972
AC1L1JSB
SCHEMBL22695
CHEMBL1863315
DTXSID2042359
CTK8E8532
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 295.163 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 312 |
| Monoisotopic Mass | 294.033 |
| Exact Mass | 294.033 |
| XLogP | 2.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9928 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.6016 |
| P-glycoprotein Substrate | Non-substrate | 0.6333 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6806 |
| Non-inhibitor | 0.9331 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5128 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7601 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7673 |
| CYP450 2D6 Substrate | Non-substrate | 0.7751 |
| CYP450 3A4 Substrate | Substrate | 0.5152 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7799 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5650 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6893 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8446 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6718 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8174 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8986 |
| Non-inhibitor | 0.8014 | |
| AMES Toxicity | Non AMES toxic | 0.7443 |
| Carcinogens | Non-carcinogens | 0.7135 |
| Fish Toxicity | High FHMT | 0.6234 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9701 |
| Honey Bee Toxicity | Low HBT | 0.7196 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7771 |
| Carcinogenicity (Three-class) | Non-required | 0.6151 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6468 | LogS |
| Caco-2 Permeability | 1.4352 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2691 | LD50, mol/kg |
| Fish Toxicity | 1.1406 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2543 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spices | Japan | 0.1ppm | |||
| Tea | Japan | 5. oppm | |||
| Japanese Persimmon | Japan | 2. oppm | |||
| Grape | Japan | 2. oppm | |||
| Other Berries | Japan | 1.0ppm | |||
| Huckleberry | Japan | 1.0ppm | |||
| Cranberry | Japan | 1.0ppm | |||
| Blueberry | Japan | 1.0ppm | |||
| Blackberry | Japan | 1.0ppm | |||
| Raspberry | Japan | 1.0ppm | |||
| Strawberry | Japan | 2. oppm | |||
| Cherry | Japan | 0.2ppm | |||
| Mume Plum | Japan | 0.2ppm | |||
| Japanese Plum(Including Prune) | Japan | 0.2ppm | |||
| Apricot | Japan | 0.2ppm | |||
| Nectarine | Japan | 0.2ppm | |||
| Peach | Japan | 2. oppm | |||
| Loquat | Japan | 0.2ppm | |||
| Quince | Japan | 0.2ppm | |||
| Pear | Japan | 0.5ppm |