Mrv1572004221620462D          

 14  9  0  0  0  0            999 V2000
   -0.3574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1  4  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2   3   1  11  -1
M  END
> <DATABASE_ID>
DBSALT001896

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]O[H].[H]O[H].[H]O[H].CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1

> <INCHI_KEY>
AYRVGWHSXIMRAB-UHFFFAOYSA-M

> <FORMULA>
C2H9NaO5

> <MOLECULAR_WEIGHT>
136.079

> <EXACT_MASS>
136.03476767

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
4.956734056404356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium acetate trihydrate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium acetate trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001896

> <NAME>
Sodium acetate trihydrate

> <DRUG_DRUGBANK_ID>
DB09395

> <DRUG_NAME>
Sodium acetate

> <CAS_NUMBER>
6131-90-4

> <UNII>
4550K0SC9B

$$$$