Mepronil
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Basic Info
| Common Name | Mepronil(F06108) |
| 2D Structure | |
| FRCD ID | F06108 |
| CAS Number | 55814-41-0 |
| PubChem CID | 41632 |
| Formula | C17H19NO2 |
| IUPAC Name | 2-methyl-N-(3-propan-2-yloxyphenyl)benzamide |
| InChI Key | BCTQJXQXJVLSIG-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) |
| Canonical SMILES | CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C |
| Isomeric SMILES | CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C |
| Synonyms |
2-Methyl-3'-isopropoxybenzanilide
MEPRONIL
Basitac
55814-41-0
3'-Isopropoxy-2-methylbenzanilide
Mepronil [ISO]
3'-Isopropoxy-o-toluanilide
Mepronil (pesticide)
UNII-QJK1MXY8DW
KCO-1
|
| 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 - Benzamide - Benzoic acid or derivatives - O-toluamide - Toluamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Toluene - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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 | 269.344 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 316 |
| Monoisotopic Mass | 269.142 |
| Exact Mass | 269.142 |
| XLogP | 3.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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+ | 0.9768 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8474 |
| P-glycoprotein Substrate | Non-substrate | 0.8207 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5266 |
| Non-inhibitor | 0.8921 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8941 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9113 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6940 |
| CYP450 2D6 Substrate | Substrate | 0.6294 |
| CYP450 3A4 Substrate | Substrate | 0.6719 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8749 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8146 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8647 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7708 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8490 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9729 |
| Non-inhibitor | 0.7327 | |
| AMES Toxicity | Non AMES toxic | 0.6383 |
| Carcinogens | Non-carcinogens | 0.6996 |
| Fish Toxicity | High FHMT | 0.9589 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9107 |
| Honey Bee Toxicity | Low HBT | 0.5447 |
| Biodegradation | Not ready biodegradable | 0.8495 |
| Acute Oral Toxicity | IV | 0.6320 |
| Carcinogenicity (Three-class) | Warning | 0.3520 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3890 | LogS |
| Caco-2 Permeability | 1.9282 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4613 | LD50, mol/kg |
| Fish Toxicity | 0.1846 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8319 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Red mustards | 0251070 | European Union | 0.01* | 26/04/2013 | |
| Other Herbs | Japan | 1ppm | |||
| Grape | Japan | 5. oppm | |||
| Pear | Japan | 2. oppm | |||
| Japanese Pear | Japan | 2. oppm | |||
| Spinach | Japan | 1.0ppm | |||
| Water Melon | Japan | 2. oppm | |||
| Cucumber(Including Gherkin) | Japan | 1.0ppm | |||
| Tomato | Japan | 1.0ppm | |||
| Other Composite Vegetables | Japan | 1.0ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 1.0ppm | |||
| Japanese Radish,Leaves(Including Radish) | Japan | 5. oppm | |||
| Japanese Radish,Roots(Including Radish) | Japan | 1.0ppm | |||
| Sugar Beet | Japan | 1.0ppm | |||
| Konjac | Japan | 1.0ppm | |||
| Potato | Japan | 1.0ppm | |||
| Rye | Japan | 2. oppm | |||
| Barley | Japan | 2. oppm | |||
| Wheat | Japan | 2. oppm | |||
| Rice(Brown Rice) | Japan | 2. oppm |