Mrv1652307171819242D          

  7  6  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003235

> <DATABASE_NAME>
foodb

> <SMILES>
CCOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
YZGQDNOIGFBYKF-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.249967663017667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyacetic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.04065930200000004

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035443915397606

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190902171907858

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
23.8457

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid, ethoxy-

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003235

> <GENERIC_NAME>
Ethoxyacetic acid

$$$$