Ketcher 11162014272D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   18.6749   -9.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6749  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089  -10.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9429  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9429   -9.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8089   -8.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5410   -8.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4070   -9.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5410   -7.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0768   -8.6357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0768  -10.6357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8089  -11.6357    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  1  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  5 10  1  0     0  0
  4 11  1  0     0  0
  3 12  1  0     0  0
M  END
> <ID>
CHEBI:166849

> <NAME>
3,4,5-trichlorobenzoic acid

> <DEFINITION>
A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 3,4 and 5 are substituted by chloro groups.

> <STAR>
3

> <SYNONYM>
benzoic acid, 3,4,5-trichloro-; 3,4,5-trichloro-benzoic acid

> <IUPAC_NAME>
3,4,5-trichlorobenzoic acid

> <FORMULA>
C7H3Cl3O2

> <MASS>
225.450

> <MONOISOTOPIC_MASS>
223.91986

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H3Cl3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

> <INCHIKEY>
ICUICNRYLHKQGS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
51-39-8

> <REAXYS_REGISTRY_NUMBER>
3267440

> <CHEMIDPLUS>
51-39-8

$$$$