Mrv0541 08291403412D          

 16 16  0  0  0  0            999 V2000
    1.6500   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.5103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.5103    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3018    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5686    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  CHG  4  13   1  14   1  15  -1  16  -1
M  END
> <DATABASE_ID>
T3D4498

> <DATABASE_NAME>
t3db

> <SMILES>
[Br-].[Br-].C1C[N+]2=CC=CC=C2C2=CC=CC=[N+]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1;;/h1-8H,9-10H2;2*1H/q+2;;/p-2

> <INCHI_KEY>
ODPOAESBSUKMHD-UHFFFAOYSA-L

> <FORMULA>
C12H12Br2N2

> <MOLECULAR_WEIGHT>
344.045

> <EXACT_MASS>
341.936723688

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.674395684056385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7λ⁵,10λ⁵-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaene-7,10-bis(ylium) dibromide

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-7.033133091610157

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
56.9772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diquat dication dibromide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4498

> <NAME>
Diquat dibromide

> <CAS>
85-00-7

> <SYNONYMS>
1,1'-Ethylene 2,2'-dipyridylium dibromide; 6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium dibromide, 1,1'-Ethylene-2,2'-bipyridyldiylium dibromide

> <TYPES>
Organic Compound; Pesticide; Bromide Compound; Herbicide; Household Toxin; Synthetic Compound

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