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Mesotrione - standard analysis, high purity , CAS No.104206-82-8
Basic Description
Synonyms
Callisto herbicide | NCGC00163843-04 | Q409390 | 2-Nitro-4-(methylsulfonyl)benzoicacid | 48TR68G21T | 1,3-Cyclohexanedione, 2-[4-(methylsulfonyl)-2-nitrobenzoyl]- | J-001131 | 2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione;2-(4-(Methylsulfonyl)
Specifications & Purity
analytical standard
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
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
Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Beta-diketones Sulfones Cyclic ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
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.
External Descriptors
C-nitro compound - sulfone - aromatic ketone
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
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
InChIKey
KPUREKXXPHOJQT-UHFFFAOYSA-N
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-]
WGK Germany
2
Molecular Weight
339.32
Beilstein
8999656
Reaxy-Rn
8999656
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8999656&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
339.320 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
339.041 Da
Monoisotopic Mass
339.041 Da
Topological Polar Surface Area
140.000 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
627.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Qingyun Ma, Qingqing Li, Jie Wang, Rebecca E. Parales, Lin Li, Zhiyong Ruan.
(2023)
Exposure to three herbicide mixtures influenced maize root-associated microbial community structure, function and the network complexity. ENVIRONMENTAL POLLUTION,
336
(122393).
2.
Xian-Xian Ji, Yu-Long Liu, Xin-Yue Chang, Rui-Long Li, Fei Ye, Liu Yang, Ying Fu.
(2023)
An electrochemical sensor derived from Cu-BTB MOF for the efficient detection of diflubenzuron in food and environmental samples. FOOD CHEMISTRY,
428
(136802).
3.
Xiong Chen, Yingxue Li, Juying Li, Li Cao, Cheng Yao.
(2023)
An upconverted nanoparticle–porphyrin metal–organic framework platform for near-infrared detection of nitenpyram. Analytical Methods,
15
(24):
(2946-2954).
4.
Qihao Zhang, Xiaohui Yang, Lin Lin, Shuhong Wu, Ping Wang, Wei Wei, Dongzhi Wei.
(2023)
Pyomelanin production via heterologous expression of 4-hydroxyphenylpyruvate dioxygenase (HPPD) and construction of HPPD inhibitor screening model. JOURNAL OF BIOSCIENCE AND BIOENGINEERING,
135
(93).
5.
Yuan-Zhen Wang, Liu Yang, Jia-Jia Kou, Yu-Qing Zhan, Yi-Lin Niu, Yu-Long Liu.
(2025)
High-temperature calcined Mn-MOF derivative for electrochemical detection of flumioxazin in environmental and food samples. POLYHEDRON,
275
(117525).
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5 Citations
L2424525