Mrv0541 02241216272D          

 22 19  0  0  0  0            999 V2000
    8.6544  -10.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400  -11.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255  -10.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -9.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -9.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544   -9.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400   -8.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110  -11.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966  -10.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821  -11.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -9.9039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3689  -11.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689  -11.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544  -12.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9400  -11.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544  -13.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833  -10.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7978  -11.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7978  -11.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5123  -10.7290    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1445  -10.7113    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0794   -9.8220    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  21   1  22   1
M  END
> <DATABASE_ID>
CHEM005586

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Na/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*+1/p-2

> <INCHI_KEY>
ZGTMUACCHSMWAC-UHFFFAOYSA-L

> <FORMULA>
C10H14N2Na2O8

> <MOLECULAR_WEIGHT>
336.2063

> <EXACT_MASS>
336.054554784

> <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

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-5.221794972590925

> <ALOGPS_LOGS>
-0.67

> <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

> <ALOGPS_SOLUBILITY>
7.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
ETHYLENEDIAMINETETRAACETIC ACID DISODIUM SALT

> <CAS>
6381-92-6

> <SYNONYMS>
Disodium ethylenediaminetetraacetate; Edetate disodium; Ethylenediaminetetraacetic acid disodium salt dihydrate

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