Mrv1718008281812052D          

 20  4  0  0  0  0            999 V2000
   -2.1067    2.9980    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.3607    3.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.3480    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8212    2.5855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9482    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2501    1.7605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    2.1730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    2.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -3.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  CHG  6   1   1   2   1   3   1   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
DB14622

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/3Na.H3O4P.12H2O/c;;;1-5(2,3)4;;;;;;;;;;;;/h;;;(H3,1,2,3,4);12*1H2/q3*+1;;;;;;;;;;;;;/p-3

> <INCHI_KEY>
ASTWEMOBIXQPPV-UHFFFAOYSA-K

> <FORMULA>
H24Na3O16P

> <MOLECULAR_WEIGHT>
380.119

> <EXACT_MASS>
380.04950453

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932137383430433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium dodecahydrate phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trisodium dodecahydrate phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14622

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sodium phosphate tribasic dodecahydrate

> <SYNONYMS>
Phosphoric acid, trisodium salt, dodeahydrate; Phosphoric acid, trisodium salt, dodecahydrate; Sodium phosphate dodecahydrate; Sodium phosphate, tribasic, dodecahydrate; Trisodium phosphate; Trisodium phosphate dodecahydrate

> <PRODUCTS>
Fresh Aqua; Vege Aqua

$$$$