22 24  0  0  0  0  0  0  0  0999 V2000
   14.2800  -12.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2800  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924  -15.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7049  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7049  -12.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9173  -15.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1297  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1297  -12.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9173  -12.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3422  -15.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5546  -14.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5546  -12.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3422  -12.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4924  -10.8502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0676  -12.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0676  -15.0500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4924  -16.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.3422  -10.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7711  -12.2477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7711  -15.0523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.3422  -16.4497    0.0000 Cl  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
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  5 10  1  0     0  0
  8 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  9 14  2  0     0  0
  6 15  1  0     0  0
  1 16  1  0     0  0
  2 17  1  0     0  0
  3 18  1  0     0  0
 14 19  1  0     0  0
 13 20  1  0     0  0
 12 21  1  0     0  0
 11 22  1  0     0  0
M  END
> <ID>
CHEBI:81566

> <NAME>
1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin

> <STAR>
2

> <SYNONYM>
PCDD 75; Octachlorodibenzo-p-dioxin; OCDD

> <FORMULA>
C12Cl8O2

> <MASS>
459.75100

> <MONOISOTOPIC_MASS>
455.74065

> <CHARGE>
0

> <SMILES>
Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl

> <INCHI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

> <INCHIKEY>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3268-87-9

> <KEGG_COMPOUND_ACCESSION>
C18180

$$$$