Calcium hydrogen sulphite

Relevant Data

Food Additives Approved by WHO:

CALCIUM HYDROGEN SULFITE [show]

General Information

Chemical name	Calcium hydrogen sulphite
E No.	E 227
INS.	227
CAS number	13780-03-5
Group	No
Component of the group	Sulphur dioxide - sulphites (E 220 - 228)

From webgate.ec.europa.eu

Computed Descriptors

2D Structure
CID	102600827
IUPAC Name	calcium;2,3-dihydroxybutanedioate
InChI	InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
InChI Key	GUPPESBEIQALOS-UHFFFAOYSA-L
Canonical SMILES	C(C(C(=O)[O-])O)(C(=O)[O-])O.[Ca+2]
Molecular Formula	C4H4CaO6
Wikipedia	calcium tartrate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	188.148
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	139.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g O A A 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 B I A A A A A A A A A A G g A A C A A A C B S g g A I A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Q A A A A A Q A A F I A A B A A B 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 = =
Topological Polar Surface Area	121.0
Monoisotopic Mass	187.963
Exact Mass	187.963
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Hydroxy acids and derivatives
Subclass	Beta hydroxy acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Beta hydroxy acids and derivatives
Alternative Parents	Organic calcium salts Organic oxides Carbonyl compounds Hydrocarbon derivatives Monosaccharides Fatty acids and conjugates Dicarboxylic acids and derivatives Short-chain hydroxy acids and derivatives Carboxylic acids Secondary alcohols 1,2-diols Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta-hydroxy acid - Short-chain hydroxy acid - Fatty acid - Monosaccharide - Dicarboxylic acid or derivatives - 1,2-diol - Carboxylic acid salt - Secondary alcohol - Organic calcium salt - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

From ClassyFire