Mesotrione
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Basic Info
| Common Name | Mesotrione(F05856) |
| 2D Structure | |
| FRCD ID | F05856 |
| CAS Number | 104206-82-8 |
| PubChem CID | 175967 |
| Formula | C14H13NO7S |
| IUPAC Name | 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione |
| InChI Key | KPUREKXXPHOJQT-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 |
| Canonical SMILES | CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] |
| Isomeric SMILES | CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-] |
| Synonyms |
UNII-48TR68G21T
1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]-
Mesotrione
104206-82-8
2-(4-(Methylsulfonyl)-2-nitrobenzoyl)cyclohexane-1,3-dione
2-(4-Mesyl-2-nitrobenzoyl)-1,3-cyclohexanedione
CHEBI:38321
KPUREKXXPHOJQT-UHFFFAOYSA-N
48TR68G21T
(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dione
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones - Alkyl-phenylketones |
| Direct Parent | Benzoylcyclohexane-1,3-diones |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoylcyclohexane-1,3-dione - Nitrobenzene - Benzenesulfonyl group - Aryl alkyl ketone - Nitroaromatic compound - Benzoyl - 1,3-diketone - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Sulfone - Sulfonyl - Organic nitro compound - Cyclic ketone - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoylcyclohexane-1,3-diones. These are alkyl-phenylketones where the alkyl group is a cyclohexane 1,3-dione. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 339.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 627 |
| Monoisotopic Mass | 339.041 |
| Exact Mass | 339.041 |
| XLogP | 0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Poultry,Eggs | Japan | 0.01ppm | |||
| Chicken,Eggs | Japan | 0.01ppm | |||
| Other Poultry Animals,Edible Offal | 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 | |||
| 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 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Several Pesticides Influence the Nutritional Content of Sweet Corn. | J Agric Food Chem | 2018 Mar 28 | 29432005 |
| Surface runoff and subsurface tile drain losses of neonicotinoids and companionherbicides at edge-of-field. | Environ Pollut | 2017 May | 28209433 |
| Quantification of the fate of mesotrione applied alone or in a herbicide mixture in two Brazilian arable soils. | Environ Sci Pollut Res Int | 2017 Mar | 28188550 |
| Kresoxim-methyl Derivatives: Synthesis and Herbicidal Activities of(Pyridinylphenoxymethylene)phenyl Methoxyiminoacetates. | J Agric Food Chem | 2017 Aug 2 | 28683548 |
| An Efficient One-Pot Synthesis of 2-(Aryloxyacetyl)cyclohexane-1,3-diones asHerbicidal 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. | J Agric Food Chem | 2016 Nov 30 | 27933872 |
| Detection of three herbicide, and one metabolite, residues in brown rice and ricestraw using various versions of the QuEChERS method and liquidchromatography-tandem mass spectrometry. | Food Chem | 2016 Nov 1 | 27211669 |
| Method validation and dissipation kinetics of four herbicides in maize and soilusing QuEChERS sample preparation and liquid chromatography tandem massspectrometry. | Food Chem | 2016 Jan 1 | 26213040 |
| Vegetated Ditches for the Mitigation of Pesticides Runoff in the Po Valley. | PLoS One | 2016 Apr 12 | 27070781 |
| Synthesis and Herbicidal Activity of Triketone-Quinoline Hybrids as Novel4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. | J Agric Food Chem | 2015 Jun 17 | 26006257 |
| Synthesis and Biological Activity Evaluation of Novel α-Amino PhosphonateDerivatives Containing a Pyrimidinyl Moiety as Potential Herbicidal Agents. | J Agric Food Chem | 2015 Aug 19 | 26222653 |
| Leaching of S-metolachlor, terbuthylazine, desethyl-terbuthylazine, mesotrione,flufenacet, isoxaflutole, and diketonitrile in field lysimeters as affected bythe time elapsed between spraying and first leaching event. | J Environ Sci Health B | 2015 | 26252079 |
| Soil surface colonization by phototrophic indigenous organisms, in two contrastedsoils treated by formulated maize herbicide mixtures. | Ecotoxicology | 2014 Nov | 25129149 |
| Synthesis and herbicidal evaluation of triketone-containingquinazoline-2,4-diones. | J Agric Food Chem | 2014 Dec 10 | 25405813 |
| Synthesis and herbicidal potential of substituted aurones. | Pest Manag Sci | 2012 Nov | 22718431 |
| Effect of a spreading adjuvant on mesotrione photolysis on wax films. | J Agric Food Chem | 2009 Oct 28 | 20560626 |
| Effects of mesotrione on perennial ryegrass (Lolium perenne L.) carotenoidconcentrations under varying environmental conditions. | J Agric Food Chem | 2008 Oct 8 | 18788815 |
| Metabonomic strategy for the investigation of the mode of action of thephytotoxin (5S,8R,13S,16R)-(-)-pyrenophorol using 1H nuclear magnetic resonancefingerprinting. | J Agric Food Chem | 2006 Mar 8 | 16506820 |
| Determination of mesotrione residues and metabolites in crops, soil, and water byliquid chromatography with fluorescence detection. | J Agric Food Chem | 2002 Jul 3 | 12083860 |