Mrv0541 02241221152D          

 23 19  0  0  0  0            999 V2000
   -3.9777   -5.3330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.2670   -4.4491    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5006   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832   -7.2256    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  7   1   1   2   1   3  -1  10  -1  17  -1  21  -1  23   2
M  END
> <DATABASE_ID>
FDB000747

> <DATABASE_NAME>
foodb

> <SMILES>
[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Ca.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+2;2*+1/p-4

> <INCHI_KEY>
SHWNNYZBHZIQQV-UHFFFAOYSA-J

> <FORMULA>
C10H12CaN2Na2O8

> <MOLECULAR_WEIGHT>
374.268

> <EXACT_MASS>
374.001495875

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296858356222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-5.221794972590924

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.356139248167197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613

> <JCHEM_POLAR_SURFACE_AREA>
167

> <JCHEM_REFRACTIVITY>
105.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium disodium ion(4-) edta

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000747

> <GENERIC_NAME>
Sodium calcium edetate

$$$$