ALGINATE, AMMONIUM

Relevant Data

Food Additives Approved by WHO:

AMMONIUM ALGINATE [show]

Food Additives Approved by European Union:

Ammonium alginate [show]

General Information

Mainterm	ALGINATE, AMMONIUM
Doc Type	ASP
CAS Reg.No.(or other ID)	9005-34-9
Regnum	178.3900 173.310 184.1133

From www.fda.gov

Computed Descriptors

2D Structure
CID	6093196
IUPAC Name	trisodium;(4E)-3-oxo-4-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2,7-disulfonate
InChI	InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19+;;;
InChI Key	VOBHRQFELWTZFS-DXVNCNPQSA-K
Canonical SMILES	C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Molecular Formula	C20H11N2Na3O10S3
Wikipedia	Amaranth

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	604.461
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	2
Complexity	1200.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 P D B g A A A A A A A A A A A A A A A A A A A A A A A w Y M E A A A A A A A D B V A A A H g Q Y A A A A D A y B 2 A A w w c B i A A K o A 6 R y Q H D S B E A g A g A Y i B k g Z N g I I L K A l Z G A I A B g m A A I y Y c Y i I C O k A Q A w A A W A A A g C A G A A C w A A A A A A A A A A A = =
Topological Polar Surface Area	238.0
Monoisotopic Mass	603.927
Exact Mass	603.927
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes	Naphthalene sulfonates
Direct Parent	1-naphthalene sulfonates
Alternative Parents	Sulfonyls Organic cations Hydrocarbon derivatives Organic oxides 1-naphthalene sulfonic acids and derivatives Hydrazones 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acids Cyclic ketones Organic sodium salts Phenylhydrazines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Phenylhydrazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketone - Cyclic ketone - Hydrazone - Organic alkali metal salt - Organic nitrogen compound - Carbonyl group - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

From ClassyFire