Metalaxyl-M
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Basic Info
| Common Name | Metalaxyl-M(F06125) |
| 2D Structure | |
| FRCD ID | F06125 |
| CAS Number | 70630-17-0 |
| PubChem CID | 11150163 |
| Formula | C15H21NO4 |
| IUPAC Name | methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate |
| InChI Key | ZQEIXNIJLIKNTD-GFCCVEGCSA-N |
| InChI | InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1 |
| Canonical SMILES | CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC |
| Isomeric SMILES | CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)COC |
| Synonyms |
Metalaxyl-M [ISO:BSI]
Metalaxyl-M
Mefenoxam
(-)-Metalaxyl
70630-17-0
Methenoxam
Ridomil Gold
Subdue Maxx
R-metalaxyl
UNII-F1Q54ONN4H
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-amino acid ester - Alanine or derivatives - Anilide - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Methyl ester - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 279.336 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 335 |
| Monoisotopic Mass | 279.147 |
| Exact Mass | 279.147 |
| XLogP | 1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9505 |
| Human Intestinal Absorption | HIA+ | 0.8096 |
| Caco-2 Permeability | Caco2+ | 0.6354 |
| P-glycoprotein Substrate | Non-substrate | 0.7580 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7157 |
| Non-inhibitor | 0.6135 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8969 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7228 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7957 |
| CYP450 2D6 Substrate | Non-substrate | 0.8077 |
| CYP450 3A4 Substrate | Substrate | 0.6675 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7646 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7594 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9333 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6393 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9049 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9914 |
| Non-inhibitor | 0.9065 | |
| AMES Toxicity | Non AMES toxic | 0.6961 |
| Carcinogens | Non-carcinogens | 0.7370 |
| Fish Toxicity | Low FHMT | 0.6740 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7171 |
| Honey Bee Toxicity | Low HBT | 0.8755 |
| Biodegradation | Not ready biodegradable | 0.7221 |
| Acute Oral Toxicity | III | 0.7911 |
| Carcinogenicity (Three-class) | Non-required | 0.6351 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6620 | LogS |
| Caco-2 Permeability | 1.1367 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6617 | LD50, mol/kg |
| Fish Toxicity | 1.0404 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0837 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rhubarbs | 0270070 | European Union | 0.01* | 21/01/2018 | |
| Palm hearts | 0270090 | European Union | 0.01* | 21/01/2018 | |
| Others (2) | 0270990 | European Union | 0.01* | 21/01/2018 | |
| Fungi, mosses and lichens | 0280000 | European Union | 0.01* | 21/01/2018 | |
| Wild fungi (Ceps/porcino mushrooms, Chanterelles, Hedgehog mushrooms, Horns of plenty/black trumpets, Morels, Périgord black truffles, Piemont white truffles, Saint George's mushrooms, Scotch bonne... | 0280020 | European Union | 0.01* | 21/01/2018 | |
| Mosses and lichens (Icelandic mosses, Other mosses and lichens,) | 0280990 | European Union | 0.01* | 21/01/2018 | |
| Algae and prokaryotes organisms (Carrageen mosses/Irish mosses, Kombu, Spirulina, Spirulina, Other algae, Other procaryotes organisms, Rockweed /knotted kelp,) | 0290000 | European Union | 0.01* | 21/01/2018 | |
| Beans (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, Ervils/lenti... | 0300010 | European Union | 0.02* | 21/01/2018 | |
| Lentils | 0300020 | European Union | 0.01* | 21/01/2018 | |
| Peas (Asparagus peas, Chickling vetches, Chickpeas/Bengal gram, Garden peas/green peas/mangetout/snow peas/split peas/sugar peas, Pigeon peas,) | 0300030 | European Union | 0.02* | 21/01/2018 | |
| Lupins/lupini beans | 0300040 | European Union | 0.02* | 21/01/2018 | |
| Others (2) | 0300990 | European Union | 0.01* | 21/01/2018 | |
| Linseeds | 0401010 | European Union | 0.02* | 21/01/2018 | |
| Peanuts/groundnuts | 0401020 | European Union | 0.01* | 21/01/2018 | |
| Poppy seeds | 0401030 | European Union | 0.02* | 21/01/2018 | |
| Sesame seeds | 0401040 | European Union | 0.01* | 21/01/2018 | |
| Sunflower seeds | 0401050 | European Union | 0.02* | 21/01/2018 | |
| Cocoa beans (Kola nuts/Cola nuts, Cupuaçu,) | 0640000 | European Union | 0.1 | 21/01/2018 | |
| Soyabeans (Moringa/drumstick tree seeds,) | 0401070 | European Union | 0.1* | 21/01/2018 | |
| Mustard seeds | 0401080 | European Union | 0.02* | 21/01/2018 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Enantioselective Degradation and Chiral Stability of Metalaxyl-M in TomatoFruits. | Chirality | 2016 May | 27008381 |
| Determination of fungicides in wine by mixed-mode solid phase extraction andliquid chromatography coupled to tandem mass spectrometry. | J Chromatogr A | 2010 Nov 26 | 20971470 |
| Degradation and adsorption of pesticides in compost-based biomixtures aspotential substrates for biobeds in southern Europe. | J Agric Food Chem | 2010 Aug 25 | 20666446 |
| Development of a rapid determination of pesticides in coated seeds using ahigh-performance liquid chromatography-UV detection system. | J Agric Food Chem | 2009 Nov 11 | 19842656 |
| Behavior of metalaxyl and its pure R-enantiomer in sunflower plants (Helianthusannus). | J Agric Food Chem | 2002 Sep 11 | 12207477 |