SODIUM BENZOATE

Relevant Data

Food Additives Approved by WHO:

SODIUM BENZOATE [show]

Food Additives Approved by European Union:

Sodium benzoate [show]

General Information

Mainterm	SODIUM BENZOATE
Doc Type	ASP
CAS Reg.No.(or other ID)	532-32-1
Regnum	166.110 150.141 150.161 181.23 184.1733

From www.fda.gov

Computed Descriptors

2D Structure
CID	517055
IUPAC Name	sodium;benzoate
InChI	InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1
InChI Key	WXMKPNITSTVMEF-UHFFFAOYSA-M
Canonical SMILES	C1=CC=C(C=C1)C(=O)[O-].[Na+]
Molecular Formula	C7H5O2Na
Wikipedia	sodium benzoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	144.105
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	108.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C A m A A w C I A A A A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A M Q A k w A E I i Y e I y C C O A A A A A A 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	40.1
Monoisotopic Mass	144.019
Exact Mass	144.019
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic sodium salts Benzoyl derivatives Carboxylic acids Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Carboxylic acid salt - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

From ClassyFire