Mrv0541 02241216492D          

 16 17  0  0  0  0            999 V2000
   -1.2310    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    1.0687    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.3526    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -0.3526    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031051

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H

> <INCHI_KEY>
UPNBETHEXPIWQX-UHFFFAOYSA-N

> <FORMULA>
C12H7Br3O

> <MOLECULAR_WEIGHT>
406.895

> <EXACT_MASS>
403.804702787

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.705757850841735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dibromo-1-(4-bromophenoxy)benzene

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.779790875

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.900888750445457

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
75.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4'-tribromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,4-Dibromo-1-(4-bromophenoxy)benzene

> <CAS>
41318-75-6

> <SYNONYMS>
2,4,4'-tribromodiphenylether (BDE-28)

$$$$