EDTA, DISODIUM IRON

General Information

Mainterm	EDTA, DISODIUM IRON
Doc Type	NUL
CAS Reg.No.(or other ID)	14729-89-6
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	61769
IUPAC Name	disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(2+)
InChI	InChI=1S/C10H16N2O8.Fe.2Na/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;+2;2*+1/p-4
InChI Key	SMZGWLOIMKISPD-UHFFFAOYSA-J
Canonical SMILES	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Fe+2]
Molecular Formula	C10H12FeN2Na2O8

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	390.037
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 D 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	389.974
Exact Mass	389.974
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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	4

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