Mrv0541 02241205242D          

 14 14  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
    2.1434   -0.4125    0.0000 Cl  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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 N   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
   -0.7145   -0.4125    0.0000 Cl  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
   -1.4289    1.6500    0.0000 N   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 Cl  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
  6  7  3  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 10 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1700

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14

> <INCHI_KEY>
CRQQGFGUEAVUIL-UHFFFAOYSA-N

> <FORMULA>
C8Cl4N2

> <MOLECULAR_WEIGHT>
265.911

> <EXACT_MASS>
263.881558838

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31018622648792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorobenzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.101616898

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
56.72040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorothalonil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1700

> <NAME>
Chlorothalonil

> <CAS>
1897-45-6

> <SYNONYMS>
1,3-Dicyano-2,4,5,6-tetrachlorobenzene; 1,3-Dicyanotetrachlorobenzene; 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile; 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI); 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI)(9CI); 2,4,5,6-Tetrachloro-1,3-dicyanobenzene; 2,4,5,6-Tetrachloro-3-cyanobenzonitrile; 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile; 2,4,5,6-Tetrachloroisophthalonitrile; 2,4:5,6-Tetrachloroisophthalonitrile; BB chlorothalonil; Bombardier; Bonide; Bravo; Bravo 500; Bravo 6f; Bravo-W-75; Chiltern ole; Chloroalonil; Chlorothalonil solution; Chlorothanonil; Chlorthalonil; Clortocaf ramato; Clortocaffaro; Clortosip; Contact 75; Dacobre; Daconil; Daconil 2787; Daconil 2787 flowable fungicide; Daconil 2787 W-75 Fungicide; Daconil 2787 W75; Daconil flowable; Daconil m; Daconil turf; DaconilDAC-2787; Dacosoil; Dexol fungicide containing daconil; Dragon daconil 2787; Echo 75; Evade; Exotherm; Exotherm termil; Faber; Farber; Ferti-lome; Forturf; Groutcide 75; Hydroxychlorothalonil; Jupital; M-TCPN; M-tetrachlorophthalodinitrile; M-tetrachlorophthalonitrile; Meta-TCPN; Meta-tetrachlorophthalodinitrile; Nopcocide; Nopcocide N 96; Nopcocide N-40-D; Nopcocide N-96; Nopcocide N-96-S; Nopcocide N40D and N96; Nuocide; OLE; Ortho Multi-Purpose Fungicide Dacon il 2787; Ortho multi-purpose fungicide daconil 2787; Pennington's pride multi-purpose fungicide; Pillarich; Power chlorothalonil 50; Pro-care multi-purpose fungicide; PS1020 SUPELCO; Repulse; Security fungi-g ard; Security fungi-gard; Siclor; Sipcam UK rover 500; Sweep; Taloberg; TCIN; Termil; Terraclactyl; Tetrachlorisoftalonitril; Tetrachloro-1,3-dicyanobenzene; Tetrachloro-m-phthalodinitrile; Tetrachloroisophthalodinitrile; Tetrachloroisophthalonitrile; Tetrachloroisophthalonitrilem-tetrachlorophthalodinitrile; TPN; TPN (pesticide); Tripart faber; Tripart ultrafaber; Tuffcide; Vanox

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

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