Mrv0541 02231216212D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 Cl  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
    1.9520   -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
    0.8250    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004026

> <DATABASE_NAME>
chemdb

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

> <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_AVERAGE_POLARIZABILITY>
10.425554991358307

> <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

> <NAME>
Acetaldehyde, trichloro-

> <CAS>
75-87-6

> <SYNONYMS>
Acetaldehyde, 2,2,2-trichloro-; Chloral

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