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Showing NP-Card for Edetate sodium (NP0338605)

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Record Information
Version2.0
Created at2024-09-11 16:20:56 UTC
Updated at2024-09-11 16:20:56 UTC
NP-MRD IDNP0338605
Secondary Accession NumbersNone
Natural Product Identification
Common NameEdetate sodium
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338605 (Edetate sodium)


  Mrv0541 02241221432D          

 24 19  0  0  0  0            999 V2000
    0.2946   -7.8080    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1232   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.9777   -5.3330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.2670   -4.4491    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5006   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 13  2  0  0  0  0
  9 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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1  12  -1  19  -1  23  -1
M  END
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3D MOL for NP0338605 (Edetate sodium)

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3D SDF for NP0338605 (Edetate sodium)

  Mrv0541 02241221432D          

 24 19  0  0  0  0            999 V2000
    0.2946   -7.8080    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.1232   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.9777   -5.3330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.2670   -4.4491    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.8375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3572   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5006   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 11 13  2  0  0  0  0
  9 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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1  12  -1  19  -1  23  -1
M  END
> <DATABASE_ID>
NP0338605

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.4Na/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;4*+1/p-4

> <INCHI_KEY>
UEUXEKPTXMALOB-UHFFFAOYSA-J

> <FORMULA>
C10H12N2Na4O8

> <MOLECULAR_WEIGHT>
380.17

> <EXACT_MASS>
380.01844407

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
24.744296858356222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-5.221794972590924

> <ALOGPS_LOGS>
-0.59

> <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>
167

> <JCHEM_REFRACTIVITY>
105.694

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium ion(4-) edta

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338605 (Edetate sodium)
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PDB for NP0338605 (Edetate sodium)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.550 -14.575   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0       5.830  -8.470   0.000  0.00  0.00          Na+1
HETATM    3 Na   UNK     0      -7.425  -9.955   0.000  0.00  0.00          Na+1
HETATM    4 Na   UNK     0      -2.365  -8.305   0.000  0.00  0.00          Na+1
HETATM    5  O   UNK     0      -0.667 -14.630   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -0.667 -13.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.667 -12.320   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.001 -12.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.001 -10.780   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.668 -10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.002 -10.010   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0      -4.668 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.667 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.001 -10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.001  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.667  -8.470   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       0.667  -6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.334 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.668  -8.470   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0       6.002 -10.780   0.000  0.00  0.00           O+0
CONECT    5    6                                                            
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   38    0
END

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3D PDB for NP0338605 (Edetate sodium)
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SMILES for NP0338605 (Edetate sodium)
[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Download
INCHI for NP0338605 (Edetate sodium)
InChI=1S/C10H16N2O8.4Na/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;4*+1/p-4
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View in JSmol
Synonyms
ValueSource
Edetic acid sodiumGenerator
Chemical FormulaC10H12N2Na4O8
Average Mass380.1700 Da
Monoisotopic Mass380.01844 Da
IUPAC Nametetrasodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
Traditional Nametetrasodium ion(4-) edta
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
InChI Identifier
InChI=1S/C10H16N2O8.4Na/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;4*+1/p-4
InChI KeyUEUXEKPTXMALOB-UHFFFAOYSA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTetracarboxylic acids and derivatives  
Direct ParentTetracarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Amino acid
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid
    • 

  • Organic alkali metal salt
    • 

  • Organic sodium salt
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic zwitterion
    • 

  • Organic salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.13ALOGPS
logP-5.2ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area167 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity105.69 m³·mol⁻¹ChemAxon
Polarizability24.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB13404  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000750  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6144  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available