Mrv0541 02241204402D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Br  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
    1.4289   -1.6500    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
    2.1434   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
    0.7145   -6.1875    0.0000 Br  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2014

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Br5/c13-7-4-10(16)12(11(17)5-7)6-1-2-8(14)9(15)3-6/h1-5H

> <INCHI_KEY>
PBFOWFPZALCTIY-UHFFFAOYSA-N

> <FORMULA>
C12H5Br5

> <MOLECULAR_WEIGHT>
548.688

> <EXACT_MASS>
543.630813395

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77566346647316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-tribromo-2-(3,4-dibromophenyl)benzene

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.464234304666666

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
89.30820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(3,4-dibromophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2014

> <NAME>
2,3',4,4',6-Pentabromobiphenyl

> <CAS>
86029-64-3

> <SYNONYMS>
2,3',4,4',6-pentabromo-1,1'-biphenyl

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

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