Flumiclorac-Pentyl
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Basic Info
| Common Name | Flumiclorac-Pentyl(F05075) |
| 2D Structure | |
| Description | Flumiclorac-pentyl is a post-emergence herbicide used against broad-leaved weeds in soybeans and maize |
| FRCD ID | F05075 |
| CAS Number | 87546-18-7 |
| PubChem CID | 443048 |
| Formula | C21H23ClFNO5 |
| IUPAC Name | pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate |
| InChI Key | IRECWLYBCAZIJM-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 |
| Canonical SMILES | CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl |
| Isomeric SMILES | CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl |
| Synonyms |
IRECWLYBCAZIJM-UHFFFAOYSA-N
Flumiclorac-pentyl
Flumiclorac pentyl
Resource
Sumiverde
87546-18-7
Flumiclorac-pentyl [ISO]
UNII-67CZ8IH915
CHEBI:5104
67CZ8IH915
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolines |
| Subclass | Phenylpyrrolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrrolines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenoxyacetate - 1-phenylpyrroline - Isoindolone - Isoindole or derivatives - Isoindole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Fluorobenzene - Maleimide - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Aryl fluoride - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Ether - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organochloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 423.865 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Complexity | 654 |
| Monoisotopic Mass | 423.125 |
| Exact Mass | 423.125 |
| XLogP | 4.8 |
| 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+ | 0.9627 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5285 |
| P-glycoprotein Substrate | Substrate | 0.5534 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7052 |
| Inhibitor | 0.6881 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7546 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6290 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8327 |
| CYP450 2D6 Substrate | Non-substrate | 0.8064 |
| CYP450 3A4 Substrate | Substrate | 0.7183 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7117 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5611 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8654 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5468 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6509 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7363 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8948 |
| Inhibitor | 0.6162 | |
| AMES Toxicity | Non AMES toxic | 0.6062 |
| Carcinogens | Non-carcinogens | 0.8426 |
| Fish Toxicity | High FHMT | 0.9999 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | Low HBT | 0.7525 |
| Biodegradation | Not ready biodegradable | 0.9888 |
| Acute Oral Toxicity | III | 0.7073 |
| Carcinogenicity (Three-class) | Non-required | 0.4418 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6956 | LogS |
| Caco-2 Permeability | 0.9554 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3533 | LD50, mol/kg |
| Fish Toxicity | 0.3786 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8677 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Poultry,Eggs | Japan | 0.01ppm | |||
| Chicken,Eggs | Japan | 0.01ppm | |||
| Chicken,Edible Offal | Japan | 0.01ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.01ppm | |||
| Chicken,Kidney | Japan | 0.01ppm | |||
| Other Poultry Animals,Liver | Japan | 0.01ppm | |||
| Chicken,Liver | Japan | 0.01ppm | |||
| Other Poultry Animals,Fat | Japan | 0.01ppm | |||
| Chicken,Fat | Japan | 0.01ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.01ppm | |||
| Chicken,Muscle | Japan | 0.01ppm | |||
| Milk | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.01ppm | |||
| Pig,Edible Offal | Japan | 0.01ppm | |||
| Cattle,Edible Offal | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.01ppm | |||
| Pig,Kidney | Japan | 0.01ppm | |||
| Cattle,Kidney | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.01ppm | |||
| Pig,Liver | Japan | 0.01ppm |