Mrv1572004221603432D          

 18 18  0  0  0  0            999 V2000
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.1434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -0.7145    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
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008367

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2

> <INCHI_KEY>
DEIGXXQKDWULML-UHFFFAOYSA-N

> <FORMULA>
C12H18Br6

> <MOLECULAR_WEIGHT>
641.7

> <EXACT_MASS>
635.650879

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97478400960088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,6,9,10-hexabromocyclododecane

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
7.19048029

> <ALOGPS_LOGS>
-6.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
100.51199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexabromocyclododecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2,5,6,9,10-Hexabromocyclododecane

> <CAS>
3194-55-6

> <SYNONYMS>
1,2,5,6,9,10-Hexabromocyclododecan; Cyclododecane, 1,2,5,6,9,10-hexabromo-; Hexabromocyclodecane

> <TYPES>
Human Neurotoxin

$$$$