Mrv0541 02241205242D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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
    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 Cl  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1701

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(Cl)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H

> <INCHI_KEY>
YOYAIZYFCNQIRF-UHFFFAOYSA-N

> <FORMULA>
C7H3Cl2N

> <MOLECULAR_WEIGHT>
172.011

> <EXACT_MASS>
170.964254515

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.044481962817688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichlorobenzonitrile

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.0374313569999996

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
41.3892

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prefix D

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1701

> <NAME>
2,6-Dichlorobenzonitrile

> <CAS>
1194-65-6

> <SYNONYMS>
(14-C)2,6-Dichlorobenzonitrile; 2,6-DBN; 2,6-Dichlorbenzonitril; 2,6-Dichlorobenzoic acid nitrile; 2,6-Dichlorophenyl cyanide; 2.6-Dichlorobenzonitrile; BH prefix d; Carsoron; Casaron; Casoron; Casoron 133; Casoron g; Casoron G-10; Casoron G-4; Casoron G20 SR; Casoron G4; Casoron GSR; Casoron W-50; Code H 133; Cyclomec; DBN; DBN (pesticide); DBN (the herbicide); DCB; Decabane; Dichlobanil; Dichlobenil; Du-sprex; Dyclomec; Fydulan; Fydumas; Fydusit; Niagara 5,996; Niagara 5006; Norosac; Surfassol

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Cyanide Compound; Nitrile; Household Toxin; Synthetic Compound

$$$$