Mrv1533007131513522D          

  4  3  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   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
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031248

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3

> <INCHI_KEY>
ILHIHKRJJMKBEE-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.068

> <EXACT_MASS>
62.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.151844886896599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethaneperoxol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.28756626333333324

> <ALOGPS_LOGS>
1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746043098291143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2220807488074685

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
14.3601

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alcohol (ethyl alcohol)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethyl oxyhydrate

> <CAS>
1338-05-2

$$$$