Mrv1572004191602212D          

 22 23  0  0  0  0            999 V2000
    2.1434    2.8875    0.0000 C   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
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  1  1  0  0  0  0
 21 13  1  0  0  0  0
 22  2  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008371

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C(OCCOC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8Br6O2/c15-7-3-9(17)13(10(18)4-7)21-1-2-22-14-11(19)5-8(16)6-12(14)20/h3-6H,1-2H2

> <INCHI_KEY>
YATIGPZCMOYEGE-UHFFFAOYSA-N

> <FORMULA>
C14H8Br6O2

> <MOLECULAR_WEIGHT>
687.64

> <EXACT_MASS>
681.562457

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
43.90842958513361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
8.07213990933333

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64024299609089

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
108.81020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-[2-(2,4,6-tribromophenoxy)ethoxy]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-Bis(2,4,6-tribromophenoxy)ethane

> <CAS>
37853-59-1

$$$$