Mrv1718006291811282D          

 12  9  0  0  0  0            999 V2000
    1.0165   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.6740    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3885    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8251    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.5633    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5229    0.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.0446    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.6139   -2.2549    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  CHG  4   5  -1   9  -1  11   1  12   1
M  END
> <DATABASE_ID>
DBSALT002751

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/CH6O7P2.2Na/c2-1(9(3,4)5)10(6,7)8;;/h1-2H,(H2,3,4,5)(H2,6,7,8);;/q;2*+1/p-2

> <INCHI_KEY>
VKKZUCSEWNITRU-UHFFFAOYSA-L

> <FORMULA>
CH4Na2O7P2

> <MOLECULAR_WEIGHT>
235.963

> <EXACT_MASS>
235.92276502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.524821625097665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium hydrogen [hydrogen phosphono(hydroxy)methyl]phosphonate

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.979410278666666

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.5095292388428865

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7481101897627971

> <JCHEM_PKA_STRONGEST_BASIC>
-5.033651536069862

> <JCHEM_POLAR_SURFACE_AREA>
140.95000000000002

> <JCHEM_REFRACTIVITY>
27.4795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium hydrogen hydrogen phosphono(hydroxy)methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002751

> <NAME>
Oxidronate disodium

> <DRUG_DRUGBANK_ID>
DB14159

> <DRUG_NAME>
Oxidronic acid

> <CAS_NUMBER>
14255-61-9

> <UNII>
H852YK87WP

$$$$