CALCIUM SULFATE

Relevant Data

Food Additives Approved by WHO:

CALCIUM SULFATE [show]

Food Additives Approved by European Union:

Calcium sulphate [show]

General Information

Mainterm	CALCIUM SULFATE
Doc Type	ASP
CAS Reg.No.(or other ID)	7778-18-9
Regnum	175.300 176.170 178.3297 133.102 133.106 133.141 133.183 137.105 150.141 150.161 133.111 133.165 133.181 133.195 184.1230

From www.fda.gov

Computed Descriptors

2D Structure
CID	24497
IUPAC Name	calcium;sulfate
InChI	InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI Key	OSGAYBCDTDRGGQ-UHFFFAOYSA-L
Canonical SMILES	[O-]S(=O)(=O)[O-].[Ca+2]
Molecular Formula	CaSO4· nH2O (n = 0 or 2)
Wikipedia	calcium sulfate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	136.134
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	62.2
CACTVS Substructure Key Fingerprint	A A A D c Q A A O A B 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 A A A A A A A A A A A A A A A A A A A A A A A A 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 A A A A A A 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	88.6
Monoisotopic Mass	135.914
Exact Mass	135.914
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 sulfates
Intermediate Tree Nodes	Not available
Direct Parent	Alkaline earth metal sulfates
Alternative Parents	Inorganic oxides Inorganic calcium salts
Molecular Framework	Not available
Substituents	Alkaline earth metal sulfate - Inorganic calcium salt - Inorganic oxide - Inorganic salt
Description	This compound belongs to the class of inorganic compounds known as alkaline earth metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.

From ClassyFire