Mrv0541 02241220442D          

 23 19  0  0  0  0            999 V2000
    8.6036   -3.8304    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3372   -4.5862    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.1894    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0494   -7.1635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0494   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -4.6884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -4.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -3.8635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6217   -5.1010    0.0000 O   0  0  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  6   1   1   2   1   3   1   4  -1  11  -1  22  -1
M  END
> <DATABASE_ID>
FDB000749

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.3Na/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;3*+1/p-3

> <INCHI_KEY>
QZKRHPLGUJDVAR-UHFFFAOYSA-K

> <FORMULA>
C10H13N2Na3O8

> <MOLECULAR_WEIGHT>
358.1881

> <EXACT_MASS>
358.036499427

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.293348509101765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-5.221794972590924

> <ALOGPS_LOGS>
-0.46

> <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>
8.12784981472897

> <JCHEM_POLAR_SURFACE_AREA>
164.17

> <JCHEM_REFRACTIVITY>
94.8569

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000749

> <GENERIC_NAME>
Edetate trisodium

$$$$