Mrv1572004191602582D          

 22 19  0  0  0  0            999 V2000
    6.0904    4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922    3.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0812    5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4775    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830    4.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    3.2291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    6.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    5.6317    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4683    4.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8646    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2886    2.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    1.0554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1180    4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    2.7715    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9015    5.4029    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    9.4591    3.0003    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 10  1  0  0  0  0
M  CHG  6  14  -1  16  -1  18  -1  20  -1  21   3  22   1
M  END
> <DATABASE_ID>
CHEM010412

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Fe.Na/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-4

> <INCHI_KEY>
MKWYFZFMAMBPQK-UHFFFAOYSA-J

> <FORMULA>
C10H12FeN2NaO8

> <MOLECULAR_WEIGHT>
367.047

> <EXACT_MASS>
366.984071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.522119734427537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-5.221794972590925

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3561392481671977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.48618497073977

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728965

> <JCHEM_POLAR_SURFACE_AREA>
167.0

> <JCHEM_REFRACTIVITY>
105.69400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion sodium ion(4-) edta

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium iron(III) ethylenediaminetetraacetate

> <CAS>
15708-41-5

> <SYNONYMS>
Ethylenediaminetetraacetic acid ferric sodium salt; iron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate; Sodium feredetate

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