Mrv1652306131822332D          

 22 24  0  0  0  0            999 V2000
   -2.7959   -0.8110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.8110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -0.8110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.8110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    1.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882   -1.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    1.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -1.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0073

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C1=C2OC3=C([H])C(Cl)=C(Cl)C([H])=C3OC2=C([H])C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

> <INCHI_KEY>
HGUFODBRKLSHSI-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl4O2

> <MOLECULAR_WEIGHT>
321.971

> <EXACT_MASS>
319.8965402

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
28.718475000650365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,7,8-tetrachlorooxanthrene

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
5.416753071333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4885740699203214

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
71.70080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0073

> <NAME>
2,3,7,8-Tetrachlorodibenzo-p-dioxin

> <CAS>
1746-01-6

> <SYNONYMS>
2,3,6,7-Tetrachlorodibenzo-p-dioxin; 2,3,7,8-:tetrachlorodibenzo-p-dioxin; 2,3,7,8-Tetra polychlorinated dibenzo-p-dioxin; 2,3,7,8-Tetrachloro(b,e)dibenzodioxin; 2,3,7,8-Tetrachloro(b,f)dibenzodioxin; 2,3,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxan; 2,3,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxin; 2,3,7,8-Tetrachlorodibenzo-1,4-Dioxin; 2,3,7,8-Tetrachlorodibenzo-P-dioxin; 2,3,7,8-tetrachlorodibenzodioxin; 2,3,7,8-tetrachlorodibenzodioxine; 2,3,7,8-Tetrachlorodibenzo[b,e][1,4]dioxin; 2,3,7,8-Tetrachlorooxanthrene; Dibenzo-dioxin, 2,3,7,8-tetrachlorinated; Tetrachlorodibenzo-1,4-dioxin; Tetrachlorodibenzo-p-dioxin; Tetrachlorodibenzodioxin; Tetradioxin

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

$$$$