NITRILOTRIS (METHYLENE-PHOSPHONIC ACID), PENTASODIUM SALT
General Information
| Mainterm | NITRILOTRIS (METHYLENE-PHOSPHONIC ACID), PENTASODIUM SALT |
| CAS Reg.No.(or other ID) | 2235-43-0 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16697 |
| IUPAC Name | pentasodium;[bis(phosphonatomethyl)amino]methyl-hydroxyphosphinate |
| InChI | InChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5 |
| InChI Key | OSBMVGFXROCQIZ-UHFFFAOYSA-I |
| Canonical SMILES | C(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)(O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] |
| Molecular Formula | C3H7NNa5O9P3 |
| Wikipedia | pentasodium aminotrimethylene phosphonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 408.957 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Complexity | 313.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C P D M 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 F A g A C C A A A A A A A A Q A A A M A A B A A Q A A A A I A A A A A A A A A A A A A I 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 A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 190.0 |
| Monoisotopic Mass | 408.882 |
| Exact Mass | 408.882 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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 | 6 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphonic acids and derivatives |
| Subclass | Organic phosphonic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic phosphonic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organophosphonic acid - Organic alkali metal salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organophosphorus compound - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. |
From ClassyFire