Mrv0541 02241221182D          

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.5628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
FDB008941

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].OP(O)(=O)CN(CP(O)(O)=O)CP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3.Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);/q;+1/p-1

> <INCHI_KEY>
RCUMDGGJOOTRBS-UHFFFAOYSA-M

> <FORMULA>
C3H11NNaO9P3

> <MOLECULAR_WEIGHT>
321.0318

> <EXACT_MASS>
320.954435166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.31055624071132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.557509880208067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
178.66

> <JCHEM_REFRACTIVITY>
50.596500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen [bis(phosphonomethyl)amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008941

> <GENERIC_NAME>
Amino tri(methylene phosphonic acid), sodium salt

$$$$