1563
  Mrv0541 02231215342D          

  7  6  0  0  0  0            999 V2000
    1.6500   -0.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01563

> <DRUG_GROUPS>
illicit; experimental

> <GENERIC_NAME>
Chloral hydrate

> <BRANDS>
Aquachloral Supprettes; Somnote

> <CHEMICAL_FORMULA>
C2H3Cl3O2

> <MOLECULAR_WEIGHT>
165.403

> <EXACT_MASS>
163.919862461

> <IUPAC_NAME>
2,2,2-trichloroethane-1,1-diol

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H

> <INCHI_KEY>
InChIKey=RNFNDJAIBTYOQL-UHFFFAOYSA-N

> <SMILES>
OC(O)C(Cl)(Cl)Cl

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
11.47

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.69

> <ALOGPS_LOGS>
-0.58

> <JCHEM_POLARIZABILITY>
11.88

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
29.25

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
4.34e+01 g/l

$$$$