EDTA, IRON (III)

General Information

Mainterm	EDTA, IRON (III)
CAS Reg.No.(or other ID)	15275-07-7
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	197149
IUPAC Name	2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
InChI	InChI=1S/C10H16N2O8.Fe/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/p-4
InChI Key	UOMQUZPKALKDCA-UHFFFAOYSA-J
Canonical SMILES	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Fe+3]
Molecular Formula	C10H12FeN2O8-
Wikipedia	ethylenediaminetetraacetatoferrate(1-)

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	344.057
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 A 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	343.994
Exact Mass	343.994
Compound Is Canonicalized	True
Formal Charge	-1
Heavy Atom Count	21
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	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 Organic anions Hydrocarbon derivatives Organic oxides 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 - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Organic transition metal salt - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic anion - 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