CALCIUM HEXAMETAPHOSPHATE
General Information
| Mainterm | CALCIUM HEXAMETAPHOSPHATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 10102-76-8 |
| Regnum |
182.6203 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61479 |
| IUPAC Name | tricalcium;2,4,6,8,10,12-hexaoxido-1,3,5,7,9,11-hexaoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5},10$l^{5},12$l^{5}-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide |
| InChI | InChI=1S/3Ca.H6O18P6/c;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q3*+2;/p-6 |
| InChI Key | KRSIWAJXDVVKLZ-UHFFFAOYSA-H |
| Canonical SMILES | [O-]P1(=O)OP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-])[O-].[Ca+2].[Ca+2].[Ca+2] |
| Molecular Formula | Ca3O18P6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 594.059 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 18 |
| Rotatable Bond Count | 0 |
| Complexity | 513.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A A P g O A A A g 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 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 | 296.0 |
| Monoisotopic Mass | 593.639 |
| Exact Mass | 593.639 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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 | Alkaline earth metal oxoanionic compounds |
| Subclass | Alkaline earth metal phosphates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkaline earth metal phosphates |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Alkaline earth metal phosphate - Inorganic calcium salt - Inorganic oxide - Inorganic salt |
| Description | This compound belongs to the class of inorganic compounds known as alkaline earth metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal. |
From ClassyFire