Mrv0541 02241215002D          

 18 19  0  0  0  0            999 V2000
   -1.2310    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.0014    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -1.4267    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016614

> <DATABASE_NAME>
foodb

> <SMILES>
BrC1=CC=C(OC2=C(Br)C=C(Br)C=C2Br)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H

> <INCHI_KEY>
NSKIRYMHNFTRLR-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5O

> <MOLECULAR_WEIGHT>
564.688

> <EXACT_MASS>
559.625728017

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32099431111957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.317296125666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.27661654088873

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
90.41280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016614

> <GENERIC_NAME>
1,3,5-Tribromo-2-(2,4-dibromophenoxy)benzene

$$$$