Mrv1652306031606062D          

 29 32  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 26 13  1  0  0  0  0
 27  8  1  0  0  0  0
 27 14  1  0  0  0  0
 28  9  1  0  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042693

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C1=CC(Br)=C(OCC2CO2)C(Br)=C1)C1=CC(Br)=C(OCC2CO2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Br4O4/c1-21(2,11-3-15(22)19(16(23)4-11)28-9-13-7-26-13)12-5-17(24)20(18(25)6-12)29-10-14-8-27-14/h3-6,13-14H,7-10H2,1-2H3

> <INCHI_KEY>
ZJRAAAWYHORFHN-UHFFFAOYSA-N

> <FORMULA>
C21H20Br4O4

> <MOLECULAR_WEIGHT>
656.003

> <EXACT_MASS>
651.809511

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
51.206669325707026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2,6-dibromo-4-(2-{3,5-dibromo-4-[(oxiran-2-yl)methoxy]phenyl}propan-2-yl)phenoxy]methyl}oxirane

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
7.094307266

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.822367302045326

> <JCHEM_POLAR_SURFACE_AREA>
43.519999999999996

> <JCHEM_REFRACTIVITY>
136.2203

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,6-dibromo-4-{2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tetrabromobisphenol A bis(glycidyl) ether

> <CAS>
3072-84-2

$$$$