Ketcher 08241718032D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
    9.4368  -11.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4368  -12.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016  -12.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665  -12.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1665  -11.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016  -10.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -10.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016   -9.7365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -12.7401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3016  -13.7307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9043  -11.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444   -9.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  4  9  1  0     0  0
  3 10  1  0     0  0
  7 11  1  0     0  0
  7 12  2  0     0  0
M  END
> <ID>
CHEBI:81946

> <NAME>
2,3,6-TBA

> <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A chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines.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.

> <STAR>
3

> <SYNONYM>
2,3,6-TCBA

> <IUPAC_NAME>
2,3,6-trichlorobenzoic acid

> <FORMULA>
C7H3Cl3O2

> <MASS>
225.457

> <MONOISOTOPIC_MASS>
223.91986

> <CHARGE>
0

> <SMILES>
C1=CC(=C(C(=C1Cl)C(O)=O)Cl)Cl

> <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

> <CAS_REGISTRY_NUMBER>
50-31-7

> <REAXYS_REGISTRY_NUMBER>
1873934

> <CHEMIDPLUS>
50-31-7

> <KEGG_COMPOUND_ACCESSION>
C18767

> <NIST_CHEMISTRY_WEBBOOK>
50-31-7

> <PESTICIDES_ACCESSION>
2,3,6-tba

> <AGRICOLA_CITATION>
IND83108191

> <PUBMED_CITATION>
13885914; 16655176; 18967527; 25514054

$$$$