CALCIUM PHOSPHATE, DIBASIC

Relevant Data

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CALCIUM HYDROGEN PHOSPHATE [show]

General Information

Mainterm	CALCIUM PHOSPHATE, DIBASIC
Doc Type	ASP
CAS Reg.No.(or other ID)	7757-93-9
Regnum	175.300 181.29 137.105 182.1217 182.8217

From www.fda.gov

Computed Descriptors

2D Structure
CID	24441
IUPAC Name	calcium;hydrogen phosphate
InChI	InChI=1S/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2
InChI Key	FUFJGUQYACFECW-UHFFFAOYSA-L
Canonical SMILES	OP(=O)([O-])[O-].[Ca+2]
Molecular Formula	Anhydrous: CaHPO4; Dihydrate: CaHPO4Î‡ 2H2O

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	136.056
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	46.5
CACTVS Substructure Key Fingerprint	A A A D c Q A A O A I 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 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	83.4
Monoisotopic Mass	135.924
Exact Mass	135.924
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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	2

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	Inorganic oxides Inorganic calcium salts
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