Edetate Disodium - 0.1% (w/v) in 5% (v/v) Alcohol , CAS No.139-33-3

CAS: 139-33-3 Cat. No.: E397526 Formula: C₁₀H₁₄N₂Na₂O₈ Molecular Weight: 336.21 Beilstein Registry Number: 3822669 EC Number: 205-358-3

GRADE & PURITY 0.1% (w/v) in 5% (v/v) Alcohol

Synonyms

0.5M Sodium EDTA | Anhydrous disodium edetate | EN300-35828 | Mavacid ED 4 | MFCD00070672 | Zonon D | AKOS016370696 | Dotite 2NA | Endrate disodium | CBC 50152966 | Disodium (ethylenedinitrilo)tetraacetic acid | E386 | Sodium versenate | Disodium tetracem

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

0.5M Sodium EDTA | Anhydrous disodium edetate | EN300-35828 | Mavacid ED 4 | MFCD00070672 | Zonon D | AKOS016370696 | Dotite 2NA | Endrate disodium | CBC 50152966 | Disodium (ethylenedinitrilo)tetraacetic acid | E386 | Sodium versenate | Disodium tetracem

Specifications & Purity

0.1% (w/v) in 5% (v/v) Alcohol

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Pubchem Sid

528769316

Canonical Smiles

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

IUPAC Name

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

InChIKey

ZGTMUACCHSMWAC-UHFFFAOYSA-L

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

Isomeric SMILES

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

WGK Germany

1

Alternate CAS

6381-92-6

Molecular Weight

336.21

Beilstein

3822669

Reaxy-Rn

3822669

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3822669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Trialkylamines Carboxylic acid salts Amino acids Carboxylic acids Organopnictogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• 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
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 336.210 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 336.055 Da
• Monoisotopic Mass: 336.055 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 336.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3