Mrv1718007061815442D          

  7  6  0  0  0  0            999 V2000
    0.3573    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02650

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02650

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Trichloroacetaldehyde

> <SYNONYMS>
2,2,2-trichloroacetaldehyde; Anhydrous chloral; Chloral; Tri-chloro-acetaldehyde; Trichloroacetaldehyd; Trichloroethanal

$$$$