Mrv1652306031607052D          

 22 22  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  1  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043613

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOCCOC(=O)C1=C(C(O)=O)C(Br)=C(Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Br4O6/c13-7-5(11(18)19)6(8(14)10(16)9(7)15)12(20)22-4-3-21-2-1-17/h17H,1-4H2,(H,18,19)

> <INCHI_KEY>
YNGUCAIMESRZDD-UHFFFAOYSA-N

> <FORMULA>
C12H10Br4O6

> <MOLECULAR_WEIGHT>
569.822

> <EXACT_MASS>
565.72109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13071217226769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrabromo-6-{[2-(2-hydroxyethoxy)ethoxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.9722386689999993

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.12115499265903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9113558521550416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458068062109646

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
93.16650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrabromo-6-{[2-(2-hydroxyethoxy)ethoxy]carbonyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 2-(2-hydroxyethoxy)ethyl

$$$$