Mrv1652306031606112D          

 12 12  0  0  0  0            999 V2000
    2.0738    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414   -0.9331    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.4904    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.7581    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042787

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1CCC(Br)C(Br)CCC1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2

> <INCHI_KEY>
RZLXIANUDLLFHN-UHFFFAOYSA-N

> <FORMULA>
C8H12Br4

> <MOLECULAR_WEIGHT>
427.8

> <EXACT_MASS>
423.767252

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
27.784318436053276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,5,6-tetrabromocyclooctane

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.793653526666667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,6-tetrabromocyclooctane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2,5,6-Tetrabromocyclooctane

> <CAS>
3194-57-8

$$$$