Mrv1572004191602222D          

 12 12  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
   -0.0000   -2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  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>
CHEM008395

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC(Br)C1CCC(Br)C(Br)C1

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

> <INCHI_KEY>
PQRRSJBLKOPVJV-UHFFFAOYSA-N

> <FORMULA>
C8H12Br4

> <MOLECULAR_WEIGHT>
427.8

> <EXACT_MASS>
423.767252

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
28.099845543385754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.664097598333333

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.1378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-4-(1,2-dibromoethyl)cyclohexane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane

> <CAS>
3322-93-8

> <SYNONYMS>
4-(1,2-Dibromoethyl)-1,2-dibromocyclohexane

$$$$