Mrv1652309042000282D          

  4  3  0  0  0  0            999 V2000
   -2.1651    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000444

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2

> <INCHI_KEY>
WGCNASOHLSPBMP-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.32025357658998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyacetaldehyde

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.1992100126666667

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.268537784266844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1186437664146496

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
13.4205

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycolaldehyde

> <JCHEM_VEBER_RULE>
1

> <MET_ID>
ECMDB02165

> <GENERIC_NAME>
Glycolaldehyde

$$$$