Mrv0541 02241220142D          

 20 21  0  0  0  0            999 V2000
   -1.2311    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -1.4248    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.4248    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 17  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
  4 19  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 20  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
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031052

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

> <INCHI_KEY>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

> <FORMULA>
C12H3Br7O

> <MOLECULAR_WEIGHT>
722.48

> <EXACT_MASS>
715.446753247

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
41.62843623254474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
8.854801376333333

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.339981879455532

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
105.65840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2',3,4,4',5',6-Heptabromodiphenyl ether

> <CAS>
207122-16-5

> <SYNONYMS>
2,2',3,4,4',5',6-Heptabromodiphenyl ether (BDE-183)

$$$$