Marvin  09150616412D          

 15 16  0  0  0  0            999 V2000
   -2.1688    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188    1.8664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    1.8665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.9915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 14  3  2  0  0  0  0
 14  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 12  2  0  0  0  0
 12  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:34225

> <NAME>
2,3,6-trichlorobiphenyl

> <DEFINITION>
A trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group.

> <STAR>
3

> <SYNONYM>
PCB 24; 2,3,6-Trichlorobiphenyl; 1,1'-Biphenyl, 2,3,6-trichloro-

> <IUPAC_NAME>
2,3,6-trichloro-1,1'-biphenyl

> <FORMULA>
C12H7Cl3

> <MASS>
257.54208

> <MONOISOTOPIC_MASS>
255.96133

> <CHARGE>
0

> <SMILES>
Clc1ccc(Cl)c(-c2ccccc2)c1Cl

> <INCHI>
InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H

> <INCHIKEY>
LVROLHVSYNLFBE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
55702-45-9

> <CHEMIDPLUS>
55702-45-9

> <KEGG_COMPOUND_ACCESSION>
C14359

$$$$