Mrv0541 11171417222D          

 17 19  0  0  0  0            999 V2000
    1.3258    1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.3430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -1.5692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778    0.7846    0.0000 C   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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2152

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1OC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl4O/c13-8-7-5-3-1-2-4-6(5)17-12(7)11(16)10(15)9(8)14/h1-4H

> <INCHI_KEY>
AETAPIFVELRIDN-UHFFFAOYSA-N

> <FORMULA>
C12H4Cl4O

> <MOLECULAR_WEIGHT>
305.972

> <EXACT_MASS>
303.901625578

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
27.24974252545634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.567425802333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995576171070801

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
70.44600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6-tetrachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2152

> <NAME>
1,2,3,4-Tetrachlorodibenzofuran

> <CAS>
24478-72-6

> <SYNONYMS>
Dibenzofuran, 1,2,3,4-tetrachloro

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Industrial By-product/Pollutant; Pesticide; Dibenzofuran; Pollutant; Chlorinated Dibenzofuran; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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