Mrv0541 02241205072D          

 22 24  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2118

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3OC2=C1Cl

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

> <FORMULA>
C12Cl8O2

> <MOLECULAR_WEIGHT>
459.751

> <EXACT_MASS>
455.7406509

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01562139829654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octachlorooxanthrene

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.832931776666667

> <ALOGPS_LOGS>
-8.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.585755143053646

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
90.91999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octachlorodibenzodioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2118

> <NAME>
Octachlorodibenzo-p-dioxin

> <CAS>
3268-87-9

> <SYNONYMS>
1, 2,3,4,6,7,8,9-Octachlorodibenzodioxin; 1,2,3,4,6,7,8, 9-Octachorodibenzo-p-dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo(1,4)dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo(b,e)(1,4)dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzodioxin; 1,2,3,4,6,7,8,9-Octachlorodibenzo[1,4]dioxin; 1,2,3,4,6,7,8,9-Octachlorooxanthrene; 1,2,3,4,6,7,8,9-Octachorodibenzo-p-dioxin; Dibenzo(b,e)(1,4)dioxin, octachloro- (9CI); Dibenzo-p-dioxin, octachloro- (8CI); OCDD; Octa polychlorinated dibenzo-p-dioxin; Octachloro-p-dibenzodioxin; Octachloro-para-dibenzodioxin; Octachlorodibenzo(b,e)(1,4)dioxin; Octachlorodibenzo-4-dioxin; Octachlorodibenzo-P-dioxin; Octachlorodibenzodioxin; Octachlorodibenzodioxin (ocdd); Octachlorodibenzo[b,e][1,4]dioxin; Octachlorooxanthrene; PCDD 75; WLN: T C666 BO IOJ DG EG FG GG KG LG MG NG; {Octachlorodibenzo[b,e][1,4]dioxin}

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Chlorinated Dibenzo-p-dioxin; Ether; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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