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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione
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Accession:CHEBI:141214 term browser browse the term
Definition:A beta-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole.
Synonyms:exact_synonym: 3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile
 related_synonym: 2-cyano-3-cyclopropyl-1-[2-(methylsulphonyl)-4-trifluoromethylphenyl] propan-1,3-dione;   3-cyclopropyl-1-(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)-1,3-dioxopropane-2-nitrile;   Formula=C15H12F3NO4S;   InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3;   InChIKey=ZTTKDUXKVPEXCG-UHFFFAOYSA-N;   RPA-202248;   SMILES=C=1(C=CC(=CC1S(C)(=O)=O)C(F)(F)F)C(C(C(C2CC2)=O)C#N)=O;   alpha-(cyclopropylcarbonyl)-2-(methylsulfonyl)-beta-oxo-4-(trifluoromethyl)benzenepropanenitrile;   diketonitrile
 xref: CAS:143701-75-1;   PMID:10754048;   PMID:10858299;   PMID:11052694;   PMID:11910455;   PMID:12236689;   PMID:12358444;   PMID:15092948;   PMID:17284050;   PMID:17880161;   PMID:17993131;   Reaxys:8344612

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          2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    main group molecular entity 0
                      s-block molecular entity 0
                        hydrogen molecular entity 0
                          hydrides 0
                            organic hydride 0
                              organic fundamental parent 0
                                hydrocarbon 0
                                  halohydrocarbon 0
                                    haloalkane 0
                                      fluoroalkane 0
                                        fluoromethanes 0
                                          tetrafluoromethane 0
                                            trifluoromethyl group 0
                                              (trifluoromethyl)benzenes 0
                                                2-cyano-3-cyclopropyl-1-(2-mesyl-4-trifluoromethylphenyl)propan-1,3-dione 0
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