Mrv0541 02241205072D          

 15 16  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
   -0.7145   -5.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2037

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=CC=C(OC2=CC=C(Br)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H

> <INCHI_KEY>
YAWIAFUBXXPJMQ-UHFFFAOYSA-N

> <FORMULA>
C12H8Br2O

> <MOLECULAR_WEIGHT>
327.999

> <EXACT_MASS>
325.894190172

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38007336259946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-bromo-4-(4-bromophenoxy)benzene

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.011038249666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.713707963055864

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
67.54440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1,1'-oxybis 4-bromo-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2037

> <NAME>
4,4'-Dibromobiphenyl Ether

> <CAS>
2050-47-7

> <SYNONYMS>
1,1'-oxybis(4-bromobenzene); 1-Bromo-4-(4-bromophenoxy)benzene; 4, 4'-Dibromodiphenyl ether; 4,4'-DiBDE; 4,4'-Dibromobiphenyl ether; 4,4'-Dibromodiphenyl ether; 4,4'-Dibromodiphenyl ether solution; BDE No 15 solution; Benzene, {1,1'-oxybis[4-bromo-}; Bis(4-bromophenyl) ether; Bis(bromophenyl) ether; Bis(p-bromophenyl) ether; Bis(p-bromophenyl)ether; Bis-(4-bromophenyl) ether; di(4-Bromophenyl)ether; Diphenyl ether, 4,4'-dibromo; Ether, bis(4-bromophenyl); Ether, bis(p-bromophenyl); Ether, bis(p-bromophenyl) (8CI); P,p'-dibromodiphenyl ether; PBDE 15; USAF do-61; WLN: er dor de

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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