Mrv1652306031609002D          

  9  8  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045271

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

> <INCHI_KEY>
SJMLNDPIJZBEKY-UHFFFAOYSA-N

> <FORMULA>
C4H5Cl3O2

> <MOLECULAR_WEIGHT>
191.43

> <EXACT_MASS>
189.9355125

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.441963552037166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2,2,2-trichloroacetate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.0317447216666666

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6749485684817405

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.676

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl trichloroacetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ethyl trichloroacetate

> <CAS>
515-84-4

$$$$