Mrv0541 02241222482D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
 11  3  1  0  0  0  0
  5  2  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015041

> <DATABASE_NAME>
chemdb

> <SMILES>
OP1(=O)OP(O)(=O)OP(O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)

> <INCHI_KEY>
AZSFNUJOCKMOGB-UHFFFAOYSA-N

> <FORMULA>
H3O9P3

> <MOLECULAR_WEIGHT>
239.9397

> <EXACT_MASS>
239.89899123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.080330800390712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione

> <JCHEM_LOGP>
-1.2653954369999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.282736312469138

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.397829646092692

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
32.618700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trimetaphosphoric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium Trimetaphosphate

> <CAS>
7785-84-4

$$$$