Mrv0541 02241204092D          

 22 19  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
    1.1196    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1350   -2.5855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452   -3.8327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -4.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152   -5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -6.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -6.1714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9452   -7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355   -3.8327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5654   -5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -3.5209    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8355   -4.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  6   1   2   2   2   3  -1  13  -1  17  -1  21  -1
M  END
> <DATABASE_ID>
T3D0674

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Co/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*+2/p-4

> <INCHI_KEY>
TWAWHTJKASJPEK-UHFFFAOYSA-J

> <FORMULA>
C10H12Co2N2O8

> <MOLECULAR_WEIGHT>
406.0773

> <EXACT_MASS>
405.925765758

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296707249198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(λ²-cobalt(2+) ion) 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-5.221794972590961

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3561392481671968

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4861849707397683

> <JCHEM_PKA_STRONGEST_BASIC>
8.127849814728613

> <JCHEM_POLAR_SURFACE_AREA>
167

> <JCHEM_REFRACTIVITY>
105.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(λ²-cobalt(2+) ion) ion(4-) edta

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0674

> <NAME>
Dicobalt edetate

> <CAS>
36499-65-7

> <SYNONYMS>
Cobalt ((ethylenedinitrilo)tetraacetato)cobaltate(II); Cobalt (2)-edathamil; Cobalt(2+)((ethylenedinitrilo)tetraacetato)cobaltate(2(-)); Cobalt(2+)((ethylenedinitrilo)tetraacetato)cobaltate(2-); Cobaltous EDTA; Dicobalt edetic acid; Dicobalt EDTA; EDTA cobalt salt; EDTA, disodium cobaltous salt; Kelocyanor

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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