Mrv0541 02241204462D          

 20 22  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 16  1  0  0  0  0
  7 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2134

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12HBr7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

> <INCHI_KEY>
JISOUFWSRUCDMJ-UHFFFAOYSA-N

> <FORMULA>
C12HBr7O

> <MOLECULAR_WEIGHT>
720.464

> <EXACT_MASS>
713.431103183

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49966899139848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,10,11,12-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
8.532515474333332

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360514168374123

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
104.58640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,10,11,12-heptabromo-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2134

> <NAME>
1,2,3,4,6,7,8-Heptabromodibenzofuran

> <CAS>
107555-95-3

> <SYNONYMS>
1,2,3,4,6,7,8-heptabromo-dibenzofuran

> <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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