Mrv0541 02241208072D          

 19 20  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
    2.4680   -1.4267    0.0000 Br  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
  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
  5 19  1  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
 10 11  2  0  0  0  0
 10 18  1  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>
CHEM007952

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H

> <INCHI_KEY>
VHNPZYZQKWIWOD-UHFFFAOYSA-N

> <FORMULA>
C12H4Br6O

> <MOLECULAR_WEIGHT>
643.584

> <EXACT_MASS>
637.536240632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5438353865011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
8.086048751

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.307594352135641

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
98.03560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
PBDE 154

> <CAS>
207122-15-4

> <SYNONYMS>
2,2',4,4',5,6'-Hexabromodiphenyl ether; 2,2',4,4',5,6'-Hexabromodiphenyl ether (BDE-154)

$$$$