Mrv0541 02241205232D          

 11 11  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1694

> <DATABASE_NAME>
t3db

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

> <INCHI_KEY>
UPMXNNIRAGDFEH-UHFFFAOYSA-N

> <FORMULA>
C7H3Br2NO

> <MOLECULAR_WEIGHT>
276.913

> <EXACT_MASS>
274.858139017

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.482830819782585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dibromo-4-hydroxybenzonitrile

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.063281933333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1129974220647565

> <JCHEM_PKA_STRONGEST_BASIC>
-8.582772348216668

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
49.0061

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sabre

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1694

> <NAME>
Bromoxynil

> <CAS>
1689-84-5

> <SYNONYMS>
2,6-Dibromo-4-cyanophenol; 3,5-Dibromo-4-hydroxybenzonitril (ACN); 3,5-Dibromo-4-hydroxybenzonitrile; 3,5-dibromo-4-hydroxyphenyl cyanide; 3,5-Dibromo-4-hydroxyphenylcyanide; 4-Cyano-2,6-dibromophenol; 4-Hydroxy-3,5-dibromobenzonitrile; Brittox; Brominal; Brominal industrial; Brominal ME4; Brominal plus; Brominal triple; Brominex; Brominil; Bromotril; Bromoxynil (acn); Bromoxynil + atrazine; Bromoxynil, potassium salt; Bromoxynil, sodium salt; Bromoxynil-methyl ether; Bronate; Broxynil; Bucril; Buctril; Buctril 4EC; Buctril industrial; Buctril-atrazine; Butil chlorofos; Butilchlorofos; Butilchorofos; Certrol b; Chipco buctril; Chipco crab-kleen; Dibromo-4-cyanophenol; Dibromo-4-hydroxybenzonitrile; Dibromo-4-hydroxyphenyl cyanide; Harness; Hydroxy-3,5-dibromobenzonitrile; Labuctril; Labuctril 25; Litarol; Litarol m; ME4 BROMINAL; Merit; Novacorn; Nu-lawn weeder; Oxytril m; PACK; Pardner; Sabre; Terset; Toplan; Torch

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Organobromide; Bromide Compound; Herbicide; Synthetic Compound

$$$$