SODIUM IRON (III) ETHYLENEDIAMINETETRAACETATE, TRIHYDRATE

Relevant Data

Food Additives Approved in the United States

EDTA, IRON (III) SODIUM [show][hide]

Mainterm EDTA, IRON (III) SODIUM

CAS number 15708-41-5

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General Information

Synonyms:	FERRIC SODIUM EDETATE, SODIUM FEREDETATE, SODIUM IRON EDTA
Chemical Names:	SODIUM [[N,N'-ETHANEDIYLbis[N-(CARBOXYMETHYL)GLYCINATO]](4-]FERRATE(1-); SODIUM IRON (III) ETHYLENEDIAMINETETRAACETATE
CAS number:	15708-41-5
Functional Class:	Food Additives NUTRIENT_SUPPLEMENT

From apps.who.int

Evaluations

Evaluation year:	2007
ADI:	0-1.9 mg/kg bw (as EDTA)
Meeting:	41
Specs Code:	N,T
Comments:	Sodium iron EDTA is suitable for use as a source of iron for food fortification to fulfil nutritional iron requirements, provided that the total intake of iron from all food sources including contaminants does not exceed the PMTDI of 0.8 mg/kg bw. Total intake of EDTA should not exceed acceptable levels, also taking into account the intake of EDTA from the food additive use of other EDTA compounds. An ADI of 0-2.5 mg/kg bw was previously established for the calcium disodium and disodium salts of EDTA, equivalent to up to 1.9 mg/kg bw EDTA.
Report:	TRS 947-JECFA68/
Tox Monograph:	FAS 59-JECFA68/
Specification:	FAO JECFA Monographs 4- JECFA 68/ . S

From apps.who.int

Computed Descriptors

2D Structure
CID	27461
IUPAC Name	sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
InChI	InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4
InChI Key	MKWYFZFMAMBPQK-UHFFFAOYSA-J
Canonical SMILES	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]
Molecular Formula	C10H12FeN2NaO8
Wikipedia	Ferric sodium EDTA

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	367.047
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	7
Complexity	293.0
CACTVS Substructure Key Fingerprint	A A A D c c B z P C 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 A A A A A A A A A A A H g A A A A A A A A D B g A Q A C A M A A A A I A A C Q C A A A A A A A A A A A A A C I A A A C Q A A A A C A Q A A A A A A C Q 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	167.0
Monoisotopic Mass	366.984
Exact Mass	366.984
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tetracarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tetracarboxylic acids and derivatives
Alternative Parents	Organopnictogen compounds Amino acids Organic transition metal salts Alpha amino acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organic sodium salts Carboxylic acids Trialkylamines Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amino acid or derivatives - Carboxylic acid salt - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organic transition metal salt - Organic alkali metal salt - Organic sodium salt - Organic salt - Organic zwitterion - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

From ClassyFire