Mrv0541 09051417072D          

 18 19  0  0  0  0            999 V2000
   -0.0000    2.4750    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    2.4750    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
   -0.0000    5.7750    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    0.7145    4.5375    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
   -0.0000    4.9500    0.0000 C   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    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 Br  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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2040

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <INCHI_KEY>
WHPVYXDFIXRKLN-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5O

> <MOLECULAR_WEIGHT>
564.688

> <EXACT_MASS>
559.625728017

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
35.273941653334816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4-dibromophenoxy)benzene

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
7.317296125666666

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7506350336284506

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
90.41280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2040

> <NAME>
Pentabromodiphenyl ethers

> <CAS>
32534-81-9

> <SYNONYMS>
1,2,4-Tribromo-5-(2,4-dibromophenoxy)benzene; 2,2',4,4',5-PentaBDE; 2,2',4,4',5-Pentabromodiphenyl ether; 2,2',4,4',5-Pentabromodiphenyl ether solution; BDE 99; BDE No 99 solution; Benzene, 1,1'-oxybis-, pentabromo deriv; Benzene, 1,1'-oxybis-, pentabromo deriv.; Bromkal G 1; Diphenyl ether, pentabromo derivative; PBDE 99; Pentabromodiphenyl ether; Pentabromodiphenyl oxide; Pentabromodiphenyl oxide (technical); Pentabromodiphenyl oxide (technical) (DE 71); Pentabromodiphenyl oxide repackaged; Pentabromophenoxybenzene; Planelon PB 501; Saytex 125

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Food Toxin; Metabolite; Synthetic Compound

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