NP-MRD: Showing NP-Card for Sodium calcium edetate (NP0338506)

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Record Information

Version

2.0

Created at

2024-09-11 15:48:15 UTC

Updated at

2024-09-11 15:48:16 UTC

NP-MRD ID

NP0338506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sodium calcium edetate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221152D          

 23 19  0  0  0  0            999 V2000
   -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
    1.7832   -7.2256    0.0000 Ca  0  2  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
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 16 18  2  0  0  0  0
 14 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  7   1   1   2   1   3  -1  10  -1  17  -1  21  -1  23   2
M  END
> <DATABASE_ID>
NP0338506

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
SHWNNYZBHZIQQV-UHFFFAOYSA-J

> <FORMULA>
C10H12CaN2Na2O8

> <MOLECULAR_WEIGHT>
374.268

> <EXACT_MASS>
374.001495875

> <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>
calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-5.221794972590924

> <ALOGPS_LOGS>
-1.27

> <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>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium disodium ion(4-) edta

> <JCHEM_VEBER_RULE>
0

$$$$

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      -7.425  -9.955   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0      -2.365  -8.305   0.000  0.00  0.00          Na+1
HETATM    3  O   UNK     0      -0.667 -14.630   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -0.667 -13.090   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.667 -12.320   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.001 -12.320   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.001 -10.780   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668 -10.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.002 -10.010   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      -4.668 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.667 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667 -10.780   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.001 -10.010   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.001  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.667  -8.470   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       0.667  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.334 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.668  -8.470   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       6.002 -10.780   0.000  0.00  0.00           O+0
HETATM   23 Ca   UNK     0       3.329 -13.488   0.000  0.00  0.00          Ca+2
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   38    0
END

View in JSmol

Synonyms

Value	Source
Calcium disodium versenate	Kegg
Calcium disodium versenic acid	Generator
Sodium calcium edetic acid	Generator
Edetic acid calcium disodium	Generator

Chemical Formula

C₁₀H₁₂CaN₂Na₂O₈

Average Mass

374.2680 Da

Monoisotopic Mass

374.00150 Da

IUPAC Name

calcium disodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate

Traditional Name

calcium disodium ion(4-) edta

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

InChI Identifier

InChI=1S/C10H16N2O8.Ca.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;2*+1/p-4

InChI Key

SHWNNYZBHZIQQV-UHFFFAOYSA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic 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
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organic alkali metal salt
Organic calcium salt
Organic sodium salt
Organic salt
Organic zwitterion
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.03	ALOGPS
logP	-5.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	105.69 m³·mol⁻¹	ChemAxon
Polarizability	24.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DBSALT000837

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000747

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sodium calcium edetate

METLIN ID

Not Available

PubChem Compound

6109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sodium calcium edetate (NP0338506)

MOL for NP0338506 (Sodium calcium edetate)

3D MOL for NP0338506 (Sodium calcium edetate)

3D SDF for NP0338506 (Sodium calcium edetate)

3D-SDF for NP0338506 (Sodium calcium edetate)

PDB for NP0338506 (Sodium calcium edetate)

3D PDB for NP0338506 (Sodium calcium edetate)

SMILES for NP0338506 (Sodium calcium edetate)

INCHI for NP0338506 (Sodium calcium edetate)

Structure for NP0338506 (Sodium calcium edetate)

3D Structure for NP0338506 (Sodium calcium edetate)