Mrv0541 02241214322D          

 19 20  0  0  0  0            999 V2000
   -1.2309    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.4280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.4280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -1.4280    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
  4 18  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
 10 19  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>
CHEM007950

> <DATABASE_NAME>
chemdb

> <SMILES>
BrC1=CC(Br)=C(Br)C=C1OC1=CC(Br)=C(Br)C=C1Br

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

> <INCHI_KEY>
RZXIRSKYBISPGF-UHFFFAOYSA-N

> <FORMULA>
C12H4Br6O

> <MOLECULAR_WEIGHT>
643.584

> <EXACT_MASS>
637.536240632

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56033776915717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(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>
-9.149837776721133

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
98.03560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
PBDE 153

> <CAS>
68631-49-2

> <SYNONYMS>
2,2',4,4',5,5'-Hexabromodiphenyl ether; 2,2',4,4',5,5'-Hexabromodiphenyl ether (BDE-153); Benzene, 1,1'-oxybis[2,4,5-tribromo-

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