Np mrd loader

Showing NP-Card for Edetate trisodium (NP0338377)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 15:08:41 UTC
Updated at2024-09-11 15:08:42 UTC
NP-MRD IDNP0338377
Secondary Accession NumbersNone
Natural Product Identification
Common NameEdetate trisodium
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338377 (Edetate trisodium)


  Mrv0541 02241220442D          

 23 19  0  0  0  0            999 V2000
    8.6036   -3.8304    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3372   -4.5862    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.1894    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0494   -7.1635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0494   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -4.6884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -4.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -3.8635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6217   -5.1010    0.0000 O   0  0  0  0  0  0  0  0  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
  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
 10 12  2  0  0  0  0
  8 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  6   1   1   2   1   3   1   4  -1  11  -1  22  -1
M  END
Download

3D MOL for NP0338377 (Edetate trisodium)

Download
3D SDF for NP0338377 (Edetate trisodium)

  Mrv0541 02241220442D          

 23 19  0  0  0  0            999 V2000
    8.6036   -3.8304    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3372   -4.5862    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.1894    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0494   -7.1635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0494   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348   -5.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -4.6884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9060   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -4.6885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -3.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7639   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9073   -3.8635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6217   -5.1010    0.0000 O   0  0  0  0  0  0  0  0  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
  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
 10 12  2  0  0  0  0
  8 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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  6   1   1   2   1   3   1   4  -1  11  -1  22  -1
M  END
> <DATABASE_ID>
NP0338377

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.3Na/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;3*+1/p-3

> <INCHI_KEY>
QZKRHPLGUJDVAR-UHFFFAOYSA-K

> <FORMULA>
C10H13N2Na3O8

> <MOLECULAR_WEIGHT>
358.1881

> <EXACT_MASS>
358.036499427

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
25.293348509101765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-5.221794972590924

> <ALOGPS_LOGS>
-0.46

> <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>
8.12784981472897

> <JCHEM_POLAR_SURFACE_AREA>
164.17

> <JCHEM_REFRACTIVITY>
94.8569

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338377 (Edetate trisodium)
Download
PDB for NP0338377 (Edetate trisodium)
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      16.060  -7.150   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0       2.496  -8.561   0.000  0.00  0.00          Na+1
HETATM    3 Na   UNK     0      10.615 -13.420   0.000  0.00  0.00          Na+1
HETATM    4  O   UNK     0       9.426 -13.372   0.000  0.00  0.00           O-1
HETATM    5  C   UNK     0       9.426 -11.832   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.759 -11.062   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.092 -11.062   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.092  -9.522   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.758  -8.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.425  -9.522   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.091  -8.752   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0       5.425 -11.062   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.426  -8.752   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.759  -9.522   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.093  -8.752   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.093  -7.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.759  -6.442   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.426  -7.212   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.759  -4.902   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.427  -9.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.760  -8.752   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.760  -7.212   0.000  0.00  0.00           O-1
HETATM   23  O   UNK     0      16.094  -9.522   0.000  0.00  0.00           O+0
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   38    0
END

Download
3D PDB for NP0338377 (Edetate trisodium)
Download
SMILES for NP0338377 (Edetate trisodium)
[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
Download
INCHI for NP0338377 (Edetate trisodium)
InChI=1S/C10H16N2O8.3Na/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;3*+1/p-3
Download
View in JSmol
Synonyms
ValueSource
(Ethylenedinitrilo)tetraacetic acid trisodium saltChEBI
EDTA trisodiumChEBI
Ethylenediaminetetraacetic acid trisodium saltChEBI
N,N'-1,2-ethanediylbis[N-(carboxymethyl)glycine] trisodium saltChEBI
Trisodium ethylenediaminetetraacetateChEBI
Trisodium salt OF ethylenediaminetetraacetic acidChEBI
(Ethylenedinitrilo)tetraacetate trisodium saltGenerator
Ethylenediaminetetraacetate trisodium saltGenerator
Trisodium ethylenediaminetetraacetic acidGenerator
Trisodium salt OF ethylenediaminetetraacetateGenerator
Edetic acid trisodiumGenerator
Chemical FormulaC10H13N2Na3O8
Average Mass358.1881 Da
Monoisotopic Mass358.03650 Da
IUPAC Nametrisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate
Traditional Nametrisodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxymethyl)amino)acetate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
InChI Identifier
InChI=1S/C10H16N2O8.3Na/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;3*+1/p-3
InChI KeyQZKRHPLGUJDVAR-UHFFFAOYSA-K
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-0.41ALOGPS
logP-5.2ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area164.17 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity94.86 m³·mol⁻¹ChemAxon
Polarizability25.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000749  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9008  
PDB IDNot Available
ChEBI ID63125  
Good Scents IDNot Available
References
General ReferencesNot Available