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Showing NP-Card for Edetate disodium (NP0338455)

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Record Information
Version2.0
Created at2024-09-11 15:33:32 UTC
Updated at2024-09-11 15:33:32 UTC
NP-MRD IDNP0338455
Secondary Accession NumbersNone
Natural Product Identification
Common NameEdetate disodium
Description Edetate disodium was first documented in 1974 (PMID: 4211915).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338455 (Edetate disodium)


  Mrv0541 02241221032D          

 24 19  0  0  0  0            999 V2000
    0.0957   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.0553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.7698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.7521    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.1372    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  23   1  24   1
M  END
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3D MOL for NP0338455 (Edetate disodium)

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3D SDF for NP0338455 (Edetate disodium)

  Mrv0541 02241221032D          

 24 19  0  0  0  0            999 V2000
    0.0957   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.0553    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8102   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -3.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.7698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9049   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -1.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -0.7521    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.1372    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  23   1  24   1
M  END
> <DATABASE_ID>
NP0338455

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2

> <INCHI_KEY>
OVBJJZOQPCKUOR-UHFFFAOYSA-L

> <FORMULA>
C10H18N2Na2O10

> <MOLECULAR_WEIGHT>
372.2369

> <EXACT_MASS>
372.075684156

> <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 dihydrate

> <JCHEM_LOGP>
-5.221794972590925

> <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

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338455 (Edetate disodium)
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PDB for NP0338455 (Edetate disodium)
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  C   UNK     0       0.179  -1.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.155  -2.207   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.489  -1.437   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.489   0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.155   0.873   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.179   0.103   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.155   2.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.822  -2.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.156  -1.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.490  -2.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.156   0.103   0.000  0.00  0.00           O-1
HETATM   12  N   UNK     0       1.512  -2.207   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.512  -3.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.179  -4.517   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.155  -3.747   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.179  -6.057   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.846  -1.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.180  -2.207   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.180  -3.747   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.513  -1.437   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -5.422  -4.162   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.443  -3.120   0.000  0.00  0.00           O+0
HETATM   23 Na   UNK     0       6.693  -1.404   0.000  0.00  0.00          Na+1
HETATM   24 Na   UNK     0      -6.495   0.256   0.000  0.00  0.00          Na+1
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   38    0
END

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3D PDB for NP0338455 (Edetate disodium)
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SMILES for NP0338455 (Edetate disodium)
O.O.[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O
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INCHI for NP0338455 (Edetate disodium)
InChI=1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
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View in JSmol
Synonyms
ValueSource
Disodium (ethylenedinitrilo)tetraacetate dihydrateChEBI
Disodium edetate dihydrateChEBI
Disodium edta dihydrateChEBI
EDTA disodium dihydrateChEBI
EndrateChEBI
Ethylenediaminetetraacetic acid disodium salt dihydrateChEBI
Na2h2Edta.2h2OChEBI
Disodium edetate hydrateKegg
Disodium (ethylenedinitrilo)tetraacetic acid dihydric acidGenerator
Disodium edetic acid dihydric acidGenerator
Disodium edta dihydric acidGenerator
EDTA disodium dihydric acidGenerator
Endric acidGenerator
Ethylenediaminetetraacetate disodium salt dihydrateGenerator
Ethylenediaminetetraacetic acid disodium salt dihydric acidGenerator
Disodium edetic acid hydric acidGenerator
Edetic acid disodiumGenerator
Edetate disodiumChEBI
Chemical FormulaC10H18N2Na2O10
Average Mass372.2369 Da
Monoisotopic Mass372.07568 Da
IUPAC Namedisodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate
Traditional Namedisodium 2-({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl}(carboxymethyl)amino)acetate dihydrate
CAS Registry NumberNot Available
SMILES
O.O.[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O
InChI Identifier
InChI=1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2
InChI KeyOVBJJZOQPCKUOR-UHFFFAOYSA-L
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 Descriptors
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-5.2ChemAxon
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area161.34 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity84.02 m³·mol⁻¹ChemAxon
Polarizability25.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001820  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000748  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthylenediaminetetraacetic acid  
METLIN IDNot Available
PubChem Compound636371  
PDB IDNot Available
ChEBI ID64758  
Good Scents IDNot Available
References
General References
  1. Subert J, Farsa O, Cieslarova M: Efficiency of stabilization of low level of coloration of Castellani's paint without fuchsine with disodium edetate. Pharmazie. 2006 Dec;61(12):1049-50. [PubMed:17283668  ] 
  2. Hurtubise RJ: Determination of disodium edetate dihydrate in streptomycin by atomic absorption spectrophotometry. J Pharm Sci. 1974 Jul;63(7):1131-3. doi: 10.1002/jps.2600630722. [PubMed:4211915  ]