6407
  -OEChem-07061815443D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.1313   -0.0061    1.7782 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.4603   -0.4775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -1.4568   -0.4872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.0004   -0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    0.0000    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    0.0023   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.0060   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFFLGKNGCAIQMO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[H]C(=O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

> <INCHI_KEY>
HFFLGKNGCAIQMO-UHFFFAOYSA-N

> <FORMULA>
C2HCl3O

> <MOLECULAR_WEIGHT>
147.388

> <EXACT_MASS>
145.909297775

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
10.425554991358304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroacetaldehyde

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3704264586666668

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.046479041249698

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
27.2329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloral

> <JCHEM_VEBER_RULE>
1

$$$$