Mrv0541 02241205082D          

 19 21  0  0  0  0            999 V2000
    0.1175   -0.7470    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535   -1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7646   -0.7470    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -2.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9154   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -3.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -3.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -3.5424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -2.3162    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2228

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C2OC3=C(Br)C(Br)=C(Br)C=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H2Br6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H

> <INCHI_KEY>
GKJPDCOZDNSVRH-UHFFFAOYSA-N

> <FORMULA>
C12H2Br6O

> <MOLECULAR_WEIGHT>
641.568

> <EXACT_MASS>
635.520590568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39297343669921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
6.97

> <JCHEM_LOGP>
7.763762848999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311944463483218

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
96.96360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,10,11,12-hexabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2228

> <NAME>
2,3,4,6,7,8-Hexabromodibenzofuran

> <CAS>
161880-50-8

> <SYNONYMS>
2,3,4,6,7,8-HBDF

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

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