Mrv0541 02241205072D          

 23 24  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
    3.5724   -1.2375    0.0000 Br  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
    3.5724   -2.8875    0.0000 Br  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
    2.1434   -5.3625    0.0000 Br  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
   -0.7145   -3.7125    0.0000 Br  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   -2.8875    0.0000 Br  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
    0.6085   -2.3888    0.0000 Br  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
    0.7145   -1.2375    0.0000 Br  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2045

> <DATABASE_NAME>
t3db

> <SMILES>
BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22

> <INCHI_KEY>
WHHGLZMJPXIBIX-UHFFFAOYSA-N

> <FORMULA>
C12Br10O

> <MOLECULAR_WEIGHT>
959.168

> <EXACT_MASS>
949.178291092

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
50.48924618427208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentabromo-6-pentabromophenoxybenzene

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
11.161059252333333

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.594859061106376

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
128.5268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decabromodiphenyl ether

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2045

> <NAME>
2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl Ether

> <CAS>
1163-19-5

> <SYNONYMS>
1,1'-Oxybis(2,3,4,5,6-pentabromobenzene); 1,1'-oxybis(pentabromobenzene); 2,2',3,3',4,4',5,5',6,6'-decabrominated diphenyl ether; 2,2',3,3',4,4',5,5',6,6'-Decabromobiphenyl ether; 2,2',3,3',4,4',5,5',6,6'-decabromobiphenyl ether; 6' Decabromodiphenylether; Adine 505; BDE No 209 solution; Benzene, 1, {1'-oxybis[2,3,4,5,6-pentabromo-}; Berkflam B 10E; Bis(2,3,4,5,6-pentabromophenyl) ether; Bis(pentabromophenyl) ether; Bis(pentabromophenyl)ether; Bromkal 82-0DE; bromkal 82-ode; Bromkal 83-10DE; Caliban F/R-P 39P; Dbdpo; Decabrom; Decabromdiphenyl oxide; Decabromobiphenyl ether; Decabromobiphenyl oxide; Decabromodiphenyl ether; Decabromodiphenyl ether (dbdpe); Decabromodiphenyl ether solution; Decabromodiphenyl oxide; Decabromophenyl ether; Dpbpo; EB 10FP; EB 10WS; Ether, bis(pentabromophenyl); Ether, decabromodiphenyl; Fire Cut 83D; Flame Cut 110R; Flame Cut Br 100; FR 10 (ether); FR-pe; FR-pe(h); Nonnen DP 10; Nonnen DP 10(F); Pentabromodiphenyl ether; Pentabromophenyl ether; Planelon DB; Planelon DB 100; Planelon DB 101; Plasafety EB 10; Plasafety EBR 700; Saytex 102; Saytex 102E; Tardex 100; WLN: er be ce de ee for be ce de ee fe

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

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