Mrv1572004251604342D          

 17 17  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    1.4289    0.8250    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   -2.4750    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
    0.7145    1.2375    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
    1.4289   -1.6500    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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  2  0  0  0  0
 17  5  1  0  0  0  0
 17  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008016

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(C1=CC(Cl)=C(Cl)C=C1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl5O2/c1-5(16)17-9(10(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9H,1H3

> <INCHI_KEY>
FSGNOVKGEXRRHD-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl5O2

> <MOLECULAR_WEIGHT>
336.41

> <EXACT_MASS>
333.888868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
28.263035251050574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.4900339056666665

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.024106619931808

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.2597

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trichloro-1-(3,4-dichlorophenyl)ethyl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Plifenat

> <CAS>
21757-82-4

$$$$