Mrv1652306031607102D          

 23 24  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   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
   -4.2868    0.0000    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
   -3.5724    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -0.7145    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043694

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=C(Br)C(Br)=C(Br)C(CCC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H5Br9/c15-6-3-4(7(16)11(20)10(6)19)1-2-5-8(17)12(21)14(23)13(22)9(5)18/h3H,1-2H2

> <INCHI_KEY>
XNPJNISOXKQOSN-UHFFFAOYSA-N

> <FORMULA>
C14H5Br9

> <MOLECULAR_WEIGHT>
892.33

> <EXACT_MASS>
883.304167

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
51.86204150194163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-[2-(2,3,4,5-tetrabromophenyl)ethyl]benzene

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
11.428382136

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
129.00140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentabromo-6-[2-(2,3,4,5-tetrabromophenyl)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nonabromodipheylethane (BPE-Br9)

> <CAS>
138144-04-4

$$$$