CHEBI:81946 - 2,3,6-TBA

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ChEBI Name 2,3,6-TBA ChEBI ID CHEBI:81946 Definition A chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C7H3Cl3O2 Net Charge 0 Average Mass 225.457 Monoisotopic Mass 223.91986 InChI InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12) InChIKey XZIDTOHMJBOSOX-UHFFFAOYSA-N SMILES C1=CC(=C(C(=C1Cl)C(O)=O)Cl)Cl Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) Biological Role(s): synthetic auxin A synthetic compound exhibiting auxin activity. Application(s): herbicide A substance used to destroy plant pests. agrochemical An agrochemical is a substance that is used in agriculture or horticulture. View more via ChEBI Ontology ChEBI Ontology Outgoing 2,3,6-TBA (CHEBI:81946) has role agrochemical (CHEBI:33286) 2,3,6-TBA (CHEBI:81946) has role herbicide (CHEBI:24527) 2,3,6-TBA (CHEBI:81946) has role synthetic auxin (CHEBI:26841) 2,3,6-TBA (CHEBI:81946) is a chlorobenzoic acid (CHEBI:23134) 2,3,6-TBA (CHEBI:81946) is a trichlorobenzene (CHEBI:27096) IUPAC Name 2,3,6-trichlorobenzoic acid Synonym Source 2,3,6-TCBA NIST Chemistry WebBook Manual Xrefs Databases 2,3,6-tba Alan Wood's Pesticides 3 PPDB C18767 KEGG COMPOUND View more database links Registry Numbers Types Sources 1873934 Reaxys Registry Number Reaxys 50-31-7 CAS Registry Number NIST Chemistry WebBook 50-31-7 CAS Registry Number Alan Wood's Pesticides 50-31-7 CAS Registry Number ChemIDplus Citations Types Sources 13885914 PubMed citation Europe PMC 16655176 PubMed citation Europe PMC 18967527 PubMed citation Europe PMC 25514054 PubMed citation Europe PMC IND83108191 Agricola citation Europe PMC Last Modified 24 August 2017