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CHEBI:38321 - mesotrione

ChEBI IDCHEBI:38321
ChEBI Namemesotrione
Stars
DefinitionAn aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-(methanesulfonyl)-2-nitrobenzoyl group.
Last Modified4 March 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC14H13NO7S
Net Charge0
Average Mass339.325
Monoisotopic Mass339.04127
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
InChIInChI=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
InChIKeyKPUREKXXPHOJQT-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
carotenoid biosynthesis inhibitor  Any pathway inhibitor that acts on the carotenoid biosynthesis pathway.
EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor  An EC 1.13.11.* (oxidoreductase acting on single donors and incorporating 2 atoms of oxygen) inhibitor that interferes with the activity of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27).
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application:
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
mesotrione (CHEBI:38321) has functional parent benzophenone (CHEBI:41308)
mesotrione (CHEBI:38321) has role carotenoid biosynthesis inhibitor (CHEBI:138208)
mesotrione (CHEBI:38321) has role EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor (CHEBI:38317)
mesotrione (CHEBI:38321) has role environmental contaminant (CHEBI:78298)
mesotrione (CHEBI:38321) has role herbicide (CHEBI:24527)
mesotrione (CHEBI:38321) has role xenobiotic (CHEBI:35703)
mesotrione (CHEBI:38321) is a C-nitro compound (CHEBI:35716)
mesotrione (CHEBI:38321) is a aromatic ketone (CHEBI:76224)
mesotrione (CHEBI:38321) is a sulfone (CHEBI:35850)
mesotrione (CHEBI:38321) is a β-triketone (CHEBI:140323)
Incoming Relation(s)
nitisinone (CHEBI:50378) is a mesotrione (CHEBI:38321)
IUPAC Name 
2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione
Synonyms  Source
(2-nitro-4-(methylsullfonyl))benzoylcyclohexane-1,3-dioneChemIDplus
2-[4-(methylsulfonyl)-2-nitrobenzoyl]-1,3-cyclohexanedioneChEBI
2-(2'-nitro-4'-methylsulfonylbenzoyl)cyclohexane-1,3-dioneChEBI
2-(4-methylsulphonyl-2-nitrobenzoyl)-1,3-cyclohexanedioneChEBI
Brand Name  Source
TenacityChEBI
Manual XrefsDatabases
WO2011016018Patent
MesotrioneWikipedia
mesotrioneAlan Wood's Pesticides
442PPDB
Registry NumbersSources
Reaxys:8999656Reaxys
CAS:104206-82-8ChemIDplus
Citations