Mrv1718007031818502D          

 10  9  0  0  0  0            999 V2000
   -0.2062    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.3332    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.6187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  1  6  1  0  0  0  0
  6  7  3  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14199

> <DATABASE_NAME>
drugbank

> <SMILES>
BrCC(Br)(CCC#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

> <INCHI_KEY>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

> <FORMULA>
C6H6Br2N2

> <MOLECULAR_WEIGHT>
265.936

> <EXACT_MASS>
263.889774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.964971374384845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-(bromomethyl)pentanedinitrile

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.756947667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
45.91479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldibromo glutaronitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14199

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Bromothalonil

> <SYNONYMS>
1,2-Dibromo-2,4-dicyanobutane; 2-Bromo-2-(bromomethyl) glutaronitrile; 2-Bromo-2-(bromomethyl) pentanedinitrile; BBMG; Glutaronitrile, 2-bromo-2-(bromomethyl)-; MDBGN; Methyldibromo Glutaronitrile; Methyldibromoglutaronitrile

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$