Halauxifen-Methyl
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Basic Info
| Common Name | Halauxifen-Methyl(F06291) |
| 2D Structure | |
| FRCD ID | F06291 |
| CAS Number | 943831-98-9 |
| PubChem CID | 16656802 |
| Formula | C14H11Cl2FN2O3 |
| IUPAC Name | methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate |
| InChI Key | KDHKOPYYWOHESS-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H11Cl2FN2O3/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2/h3-5H,1-2H3,(H2,18,19) |
| Canonical SMILES | COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl |
| Isomeric SMILES | COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)OC)Cl |
| Synonyms |
Halauxifen-methyl
Halauxifen-methyl [ISO]
UNII-81N578K123
81N578K123
943831-98-9
Halauxifen methyl
SCHEMBL115368
DTXSID50241446
KDHKOPYYWOHESS-UHFFFAOYSA-N
Methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinecarboxylate
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Phenylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyridines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Halobenzene - Chlorobenzene - Fluorobenzene - Aminopyridine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organohalogen compound - Primary amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 345.151 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 404 |
| Monoisotopic Mass | 344.013 |
| Exact Mass | 344.013 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| 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+ | 0.8814 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6439 |
| P-glycoprotein Substrate | Non-substrate | 0.7235 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8723 |
| Non-inhibitor | 0.8702 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8907 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4962 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8127 |
| CYP450 2D6 Substrate | Non-substrate | 0.8235 |
| CYP450 3A4 Substrate | Substrate | 0.5193 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8132 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5761 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8772 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6235 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6604 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8566 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9883 |
| Non-inhibitor | 0.8334 | |
| AMES Toxicity | Non AMES toxic | 0.5555 |
| Carcinogens | Non-carcinogens | 0.8343 |
| Fish Toxicity | High FHMT | 0.8885 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8164 |
| Honey Bee Toxicity | Low HBT | 0.7993 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6500 |
| Carcinogenicity (Three-class) | Danger | 0.4778 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8742 | LogS |
| Caco-2 Permeability | 1.2677 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1681 | LD50, mol/kg |
| Fish Toxicity | 0.7324 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5092 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Geese | 1030030 | European Union | 0.02* | 11/02/2016 | |
| Others (2) (Emu, Nandu/greater rhea, Ostrich, Other eggs producer birds,) | 1030990 | European Union | 0.02* | 11/02/2016 | |
| Honey and other apiculture products (7) | 1040000 | European Union | 0.05* | 11/02/2016 | |
| Terrestrial invertebrate animals (Earthworms, Insects, Snails, Other terrestrial invertebrate animals, Other edible snails not belonging to the genus Helix,) | 1060000 | European Union | 0.02* | 11/02/2016 | |
| Wild terrestrial vertebrate animals (Feathered wild game, Furred wild game, Kangaroos,) | 1070000 | European Union | 0.02* | 11/02/2016 | |
| Quail | 1030040 | European Union | 0.02* | 11/02/2016 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.02* | 11/02/2016 |