Mrv0541 02241221032D          

 24 19  0  0  0  0            999 V2000
    0.0957   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.0553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.7698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.7521    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.1372    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  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
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  4  11  -1  20  -1  23   1  24   1
M  END
> <DATABASE_ID>
FDB000748

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2

> <INCHI_KEY>
OVBJJZOQPCKUOR-UHFFFAOYSA-L

> <FORMULA>
C10H18N2Na2O10

> <MOLECULAR_WEIGHT>
372.2369

> <EXACT_MASS>
372.075684156

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.43322861823613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.221794972590925

> <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>
161.34

> <JCHEM_REFRACTIVITY>
84.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000748

> <GENERIC_NAME>
Edetate disodium

$$$$