Flamprop-Methyl
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Basic Info
| Common Name | Flamprop-Methyl(F05925) |
| 2D Structure | |
| FRCD ID | F05925 |
| CAS Number | 52756-25-9 |
| PubChem CID | 40521 |
| Formula | C17H15ClFNO3 |
| IUPAC Name | methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate |
| InChI Key | RBNIGDFIUWJJEV-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3 |
| Canonical SMILES | CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2 |
| Isomeric SMILES | CC(C(=O)OC)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2 |
| Synonyms |
Flufenprop-methyl
Methyl N-benzoyl-N-(3-chloro-4-fluorophenyl)-DL-alaninate
FLAMPROP-METHYL
Mataven
Super-Suffix
Lancer
Suffix plus
52756-25-9
Flamprop-methyl [ISO]
WL 29761
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzanilide - Alpha-amino acid ester - Hippuric acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 335.759 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 428 |
| Monoisotopic Mass | 335.072 |
| Exact Mass | 335.072 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9878 |
| Human Intestinal Absorption | HIA+ | 0.9746 |
| Caco-2 Permeability | Caco2+ | 0.6999 |
| P-glycoprotein Substrate | Non-substrate | 0.8456 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8139 |
| Non-inhibitor | 0.8943 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9102 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8085 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7288 |
| CYP450 2D6 Substrate | Non-substrate | 0.8591 |
| CYP450 3A4 Substrate | Substrate | 0.5900 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6591 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5705 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9163 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6178 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8784 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8701 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9924 |
| Non-inhibitor | 0.7886 | |
| AMES Toxicity | Non AMES toxic | 0.6321 |
| Carcinogens | Non-carcinogens | 0.5351 |
| Fish Toxicity | High FHMT | 0.9411 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8378 |
| Honey Bee Toxicity | Low HBT | 0.8808 |
| Biodegradation | Not ready biodegradable | 0.9967 |
| Acute Oral Toxicity | III | 0.7812 |
| Carcinogenicity (Three-class) | Non-required | 0.5417 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0994 | LogS |
| Caco-2 Permeability | 1.4115 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4160 | LD50, mol/kg |
| Fish Toxicity | 0.5470 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5647 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cattle,Kidney | 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 | |||
| Other Terrestrial Mammals,Liver | Japan | 0.01ppm | |||
| Pig,Liver | Japan | 0.01ppm | |||
| Cattle,Liver | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.01ppm | |||
| Pig,Fat | Japan | 0.01ppm | |||
| Cattle,Fat | Japan | 0.01ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.01ppm | |||
| Pig,Muscle | Japan | 0.01ppm | |||
| Cattle,Muscle | Japan | 0.01ppm | |||
| Other Spices | Japan | 0.05ppm | |||
| Safflower Seeds | Japan | 0.05ppm | |||
| Other Legumes/Pulses | Japan | 0.05ppm | |||
| Other Cereal Grains | Japan | 0.05ppm |