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CHEBI:83524 - pinoxaden

ChEBI IDCHEBI:83524
ChEBI Namepinoxaden
Stars
DefinitionA pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops.
Last Modified10 May 2019
DownloadsMolfile
FormulaC23H32N2O4
Net Charge0
Average Mass400.519
Monoisotopic Mass400.23621
SMILESCCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2
InChIInChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
InChIKeyMGOHCFMYLBAPRN-UHFFFAOYSA-N
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor  An EC 6.4.1.* (C‒C bond-forming ligase) inhibitor that interferes with the action of acetyl-CoA carboxylase (EC 6.4.1.2).
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.
Applications:
agrochemical  An agrochemical is a substance that is used in agriculture or horticulture.
proherbicide  A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide.
ChEBI Ontology
Outgoing Relation(s)
pinoxaden (CHEBI:83524) has functional parent pinoxaden acid (CHEBI:141347)
pinoxaden (CHEBI:83524) has role agrochemical (CHEBI:33286)
pinoxaden (CHEBI:83524) has role EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor (CHEBI:70722)
pinoxaden (CHEBI:83524) has role environmental contaminant (CHEBI:78298)
pinoxaden (CHEBI:83524) has role proherbicide (CHEBI:136646)
pinoxaden (CHEBI:83524) has role xenobiotic (CHEBI:35703)
pinoxaden (CHEBI:83524) is a pivalate ester (CHEBI:50784)
pinoxaden (CHEBI:83524) is a pyrazolooxadiazepine (CHEBI:136684)
IUPAC Name 
8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate
Synonym  Source
8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionateAlan Wood's Pesticides
Manual XrefsDatabases
pinoxadenAlan Wood's Pesticides
528PPDB
Registry NumbersSources
Reaxys:11330254Reaxys
CAS:243973-20-8ChemIDplus
Citations