TRISODIUM NITRILOTRIACETATE
General Information
| Mainterm | TRISODIUM NITRILOTRIACETATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 5064-31-3 |
| Regnum |
173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21152 |
| IUPAC Name | trisodium;2-[bis(carboxylatomethyl)amino]acetate |
| InChI | InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3 |
| InChI Key | DZCAZXAJPZCSCU-UHFFFAOYSA-K |
| Canonical SMILES | C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+] |
| Molecular Formula | C6H6NO6Na3 |
| Wikipedia | trisodium nitrilotriacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 257.084 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Complexity | 171.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B i O D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A A A D B g A Q A C A M A A A A I A A C Q C A A A A A A A A A A A A A C I A A A C A A A A A C A A A A A A A A C Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 124.0 |
| Monoisotopic Mass | 256.989 |
| Exact Mass | 256.989 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 4 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid - Tricarboxylic acid or derivatives - Carboxylic acid salt - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organic alkali metal salt - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organic sodium salt - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
From ClassyFire