Mrv1718004231813272D          

 13  9  0  0  0  0            999 V2000
   -1.1785   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    1.7861    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.9611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5910    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.3736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.1986    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.5486    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6075    0.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  4   6  -1   7  -1  11   1  12   1
M  END
> <DATABASE_ID>
DBSALT002686

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Na+].[Na+].OCC(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O6P.2Na.H2O/c4-1-3(5)2-9-10(6,7)8;;;/h3-5H,1-2H2,(H2,6,7,8);;;1H2/q;2*+1;/p-2

> <INCHI_KEY>
OFNNKPAERNWEDD-UHFFFAOYSA-L

> <FORMULA>
C3H9Na2O7P

> <MOLECULAR_WEIGHT>
234.051

> <EXACT_MASS>
233.98812819

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
12.872744891560984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-(phosphonooxy)propane-1,2-diol hydrate

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
29.145600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-(phosphonooxy)propane-1,2-diol hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002686

> <NAME>
Sodium glycerophosphate hydrate

> <DRUG_DRUGBANK_ID>
DB09561

> <DRUG_NAME>
Sodium glycerophosphate

> <CAS_NUMBER>
55073-41-1

> <UNII>
RCS9EQ01V4

$$$$