Trisodium diphosphate
General Information
| Mainterm | Trisodium diphosphate |
| CAS Reg.No.(or other ID) | 14691-80-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161081 |
| IUPAC Name | trisodium;[hydroxy(oxido)phosphoryl] phosphate |
| InChI | InChI=1S/3Na.H4O7P2/c;;;1-8(2,3)7-9(4,5)6/h;;;(H2,1,2,3)(H2,4,5,6)/q3*+1;/p-3 |
| InChI Key | MLIKYFGFHUYZAL-UHFFFAOYSA-K |
| Canonical SMILES | OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+] |
| Molecular Formula | HNa3O7P2 |
| Wikipedia | trisodium diphosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 243.918 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 1 |
| Complexity | 154.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A O 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 A A A A C C A A A A A A A A A A A A A A A B A A Q 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 133.0 |
| Monoisotopic Mass | 243.889 |
| Exact Mass | 243.889 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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 | Inorganic compounds |
|---|---|
| Superclass | Mixed metal/non-metal compounds |
| Class | Alkali metal oxoanionic compounds |
| Subclass | Alkali metal pyrophosphates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkali metal pyrophosphates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Alkali metal pyrophosphate - Inorganic sodium salt - Inorganic oxide - Inorganic salt |
| Description | This compound belongs to the class of inorganic compounds known as alkali metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is an alkali metal. |
From ClassyFire