TRISODIUM HEDTA

General Information

Mainterm	TRISODIUM HEDTA
CAS Reg.No.(or other ID)	139-89-9
Regnum	175.105 176.150

From www.fda.gov

Computed Descriptors

2D Structure
CID	8772
IUPAC Name	trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate
InChI	InChI=1S/C10H18N2O7.3Na/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19;;;/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19);;;/q;3*+1/p-3
InChI Key	WHNXAQZPEBNFBC-UHFFFAOYSA-K
Canonical SMILES	C(CN(CC(=O)[O-])CC(=O)[O-])N(CCO)CC(=O)[O-].[Na+].[Na+].[Na+]
Molecular Formula	C10H15N2Na3O7
Wikipedia	trisodium hedta

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	344.206
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Complexity	289.0
CACTVS Substructure Key Fingerprint	A A A D c c B z O D 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 A A A A H g A A C A A A A A D h g A Y A C A M A A g 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 U 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	147.0
Monoisotopic Mass	344.057
Exact Mass	344.057
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	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acids
Alternative Parents	Organopnictogen compounds Tricarboxylic acids and derivatives Amino acids 1,2-aminoalcohols Carboxylic acids Primary alcohols Hydrocarbon derivatives Organic zwitterions Organic oxides Organic sodium salts Carbonyl compounds Trialkylamines Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha-amino acid - Tricarboxylic acid or derivatives - 1,2-aminoalcohol - Carboxylic acid salt - Tertiary amine - Amino acid - Tertiary aliphatic amine - Alkanolamine - Carboxylic acid - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

From ClassyFire