NP-MRD: Showing NP-Card for Disodium ethylenediaminetetraacetate (NP0337140)

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Record Information

Version

2.0

Created at

2024-09-11 09:29:20 UTC

Updated at

2024-09-11 09:29:20 UTC

NP-MRD ID

NP0337140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disodium ethylenediaminetetraacetate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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>
NP0337140

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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      16.155 -20.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.821 -20.797   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.488 -20.027   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.488 -18.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.821 -17.717   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.155 -18.487   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.821 -16.177   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.154 -20.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.820 -20.027   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.487 -20.797   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.820 -18.487   0.000  0.00  0.00           O-1
HETATM   12  N   UNK     0      17.489 -20.797   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.489 -22.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.155 -23.107   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.821 -22.337   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      16.155 -24.647   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.822 -20.027   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.156 -20.797   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.156 -22.337   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.490 -20.027   0.000  0.00  0.00           O-1
HETATM   21 Na   UNK     0      22.670 -19.994   0.000  0.00  0.00          Na+1
HETATM   22 Na   UNK     0       9.482 -18.334   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   22    0   38    0
END

View in JSmol

Synonyms

Value	Source
(Ethylenedinitrilo)tetraacetic acid disodium salt	ChEBI
Disodium edetate	ChEBI
Disodium edetate (anh.)	ChEBI
Disodium edetate (anhydrous)	ChEBI
Disodium edta	ChEBI
Disodium edta (anh.)	ChEBI
Disodium edta (anhydrous)	ChEBI
Edetate disodium	ChEBI
Edetate disodium (anh.)	ChEBI
Edetate disodium (anhydrous)	ChEBI
Edetate disodium anhydrous	ChEBI
EDTA disodium	ChEBI
EDTA disodium (anh.)	ChEBI
EDTA disodium (anhydrous)	ChEBI
EDTA disodium salt (anh.)	ChEBI
Ethylenebis(iminodiacetic acid) disoidum salt	ChEBI
Ethylenediaminetetraacetic acid disodium salt	ChEBI
N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine], disodium salt	ChEBI
Na2-edta	ChEBI
Na2h2Edta	ChEBI
Endrate	Kegg
(Ethylenedinitrilo)tetraacetate disodium salt	Generator
Disodium edetic acid	Generator
Disodium edetic acid (anh.)	Generator
Disodium edetic acid (anhydrous)	Generator
Edetic acid disodium	Generator
Edetic acid disodium (anh.)	Generator
Edetic acid disodium (anhydrous)	Generator
Edetic acid disodium anhydrous	Generator
Ethylenebis(iminodiacetate) disoidum salt	Generator
Ethylenediaminetetraacetate disodium salt	Generator
Endric acid	Generator
Disodium ethylenediaminetetraacetic acid	Generator
Acid, ethylenedinitrilotetraacetic	MeSH
Calcitetracemate, disodium	MeSH
Chelaton 3	MeSH
Disodium ethylene dinitrilotetraacetate	MeSH
Edetic acid	MeSH
Edetic acid, dipotassium salt	MeSH
Edetic acid, disodium salt, dihydrate	MeSH
Edetic acid, magnesium salt	MeSH
Edetic acid, sodium salt	MeSH
Ethylene dinitrilotetraacetate, disodium	MeSH
Potassium edta	MeSH
Stannous edta	MeSH
Tetacine, calcium	MeSH
Versenate	MeSH
Versenate, calcium disodium	MeSH
Acid, ethylenediaminetetraacetic	MeSH
Calcium disodium edetate	MeSH
Chromium edta	MeSH
Coprin	MeSH
Dicobalt edta	MeSH
Dinitrilotetraacetate, disodium ethylene	MeSH
Disodium versenate, calcium	MeSH
Distannous edta	MeSH
EDTA	MeSH
EDTA, chromium	MeSH
EDTA, dicobalt	MeSH
EDTA, gallium	MeSH
EDTA, magnesium disodium	MeSH
EDTA, potassium	MeSH
EDTA, stannous	MeSH
Edetic acid, potassium salt	MeSH
Ethylene dinitrilotetraacetate	MeSH
Gallium edta	MeSH
Tetracemate	MeSH
Versene	MeSH
Calcium disodium versenate	MeSH
Calcium tetacine	MeSH
Copper edta	MeSH
Disodium calcitetracemate	MeSH
EDTA, copper	MeSH
EDTA, disodium	MeSH
EDTA, distannous	MeSH
Edathamil	MeSH
Edetate, calcium disodium	MeSH
Edetates	MeSH
Edetic acid, calcium salt	MeSH
Edetic acid, disodium, magnesium salt	MeSH
Edetic acid, monopotassium salt	MeSH
Ethylenediaminetetraacetic acid	MeSH
Ethylenedinitrilotetraacetic acid	MeSH
Magnesium disodium edta	MeSH
N,N'-1,2-ethanediylbis(N-(carboxymethyl)glycine)	MeSH
Acid, edetic	MeSH
Dinitrilotetraacetate, ethylene	MeSH
Edetate disodium calcium	MeSH
Edetic acid, calcium, sodium salt	MeSH
Edetic acid, chromium salt	MeSH
Edetic acid, disodium salt	MeSH
Edetic acid, disodium, monopotassium salt	MeSH
Edetic acid, monosodium salt	MeSH

Chemical Formula

C₁₀H₁₄N₂Na₂O₈

Average Mass

336.2063 Da

Monoisotopic Mass

336.05455 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

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

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
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 Framework

Aliphatic acyclic compounds

External Descriptors

organic sodium salt (CHEBI:64734 )

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	-1	ALOGPS
logP	-5.2	ChemAxon
logS	-0.67	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	2	ChemAxon
Polar Surface Area	161.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	84.02 m³·mol⁻¹	ChemAxon
Polarizability	25.43 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

DBSALT000838

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015445

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethylenediaminetetraacetic acid

METLIN ID

Not Available

PubChem Compound

8759

PDB ID

Not Available

ChEBI ID

64734

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Disodium ethylenediaminetetraacetate (NP0337140)

MOL for NP0337140 (Disodium ethylenediaminetetraacetate)

3D MOL for NP0337140 (Disodium ethylenediaminetetraacetate)

3D SDF for NP0337140 (Disodium ethylenediaminetetraacetate)

3D-SDF for NP0337140 (Disodium ethylenediaminetetraacetate)

PDB for NP0337140 (Disodium ethylenediaminetetraacetate)

3D PDB for NP0337140 (Disodium ethylenediaminetetraacetate)

SMILES for NP0337140 (Disodium ethylenediaminetetraacetate)

INCHI for NP0337140 (Disodium ethylenediaminetetraacetate)

Structure for NP0337140 (Disodium ethylenediaminetetraacetate)

3D Structure for NP0337140 (Disodium ethylenediaminetetraacetate)