SODIUM SESQUICARBONATE

Relevant Data

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SODIUM SESQUICARBONATE [show]

General Information

Mainterm	SODIUM SESQUICARBONATE
Doc Type	ASP
CAS Reg.No.(or other ID)	533-96-0
Regnum	184.1792

From www.fda.gov

Computed Descriptors

2D Structure
CID	10791
IUPAC Name	trisodium;hydrogen carbonate;carbonate
InChI	InChI=1S/2CH2O3.3Na/c22-1(3)4;;;/h2(H2,2,3,4);;;/q;;3*+1/p-3
InChI Key	WCTAGTRAWPDFQO-UHFFFAOYSA-K
Canonical SMILES	C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+]
Molecular Formula	Na2CO3· NaHCO3· 2H2O
Wikipedia	sodium sesquicarbonate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	189.993
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	43.5
CACTVS Substructure Key Fingerprint	A A A D c Q B A O 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 g A A C A A A A A A A A A A A C A A A A g A I A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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	124.0
Monoisotopic Mass	189.947
Exact Mass	189.947
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Organic carbonic acids
Intermediate Tree Nodes	Not available
Direct Parent	Organic carbonic acids
Alternative Parents	Hydrocarbon derivatives Carbonyl compounds Organic salts Organic oxides
Molecular Framework	Not available
Substituents	Carbonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organic carbonic acids. These are compounds comprising the carbonic acid functional group.

From ClassyFire