Mrv0541 02241221182D          

 16 12  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
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5504   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3510   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 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
M  CHG  6   1   1   2   1   3   1   4  -1  11  -1  16  -1
M  END
> <DATABASE_ID>
FDB010423

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3

> <INCHI_KEY>
DZCAZXAJPZCSCU-UHFFFAOYSA-K

> <FORMULA>
C6H6NNa3O6

> <MOLECULAR_WEIGHT>
257.0842

> <EXACT_MASS>
256.988820954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.975671042985685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 2-[bis(carboxylatomethyl)amino]acetate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-2.0884216896573196

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.6816437412181773

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7801441046489845

> <JCHEM_PKA_STRONGEST_BASIC>
5.580483974493386

> <JCHEM_POLAR_SURFACE_AREA>
123.63

> <JCHEM_REFRACTIVITY>
70.7532

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium nitrilotriacetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010423

> <GENERIC_NAME>
Trisodium nitrilotriacetate

$$$$