Marvin  09150613302D          

 18 19  0  0  0  0            999 V2000
   -1.4562    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6938    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.1790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    2.6790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -0.1790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    2.6790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  1  1  0  0  0  0
  8 13  1  0  0  0  0
 13  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  1  2  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  2 15  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 15  7  2  0  0  0  0
  7 11  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:34202

> <NAME>
2,2',4,4',5,5'-hexachlorobiphenyl

> <STAR>
3

> <SYNONYM>
PCB 153; 2,4,5,2',4',5'-Hexachlorobiphenyl; 2,2',4,4',5,5'-Hexachlorobiphenyl; 1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-

> <IUPAC_NAME>
2,2',4,4',5,5'-hexachloro-1,1'-biphenyl

> <FORMULA>
C12H4Cl6

> <MASS>
360.87636

> <MONOISOTOPIC_MASS>
357.84442

> <CHARGE>
0

> <SMILES>
Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl

> <INCHI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

> <INCHIKEY>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1990497

> <CAS_REGISTRY_NUMBER>
35065-27-1

> <CHEMIDPLUS>
35065-27-1

> <KEGG_COMPOUND_ACCESSION>
C14201

> <NIST_CHEMISTRY_WEBBOOK>
35065-27-1

$$$$