EDTA, TETRASODIUM

General Information

Mainterm	EDTA, TETRASODIUM
Doc Type	ASP
CAS Reg.No.(or other ID)	64-02-8
Regnum	175.105 175.300 178.3910 176.170 176.210 178.1010 176.150 175.125 173.310 173.315

From www.fda.gov

Computed Descriptors

2D Structure
CID	6144
IUPAC Name	tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
InChI	InChI=1S/C10H16N2O8.4Na/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;4*+1/p-4
InChI Key	UEUXEKPTXMALOB-UHFFFAOYSA-J
Canonical SMILES	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Molecular Formula	C10H12N2O8Na4
Wikipedia	edetate sodium

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	380.171
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 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 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	380.018
Exact Mass	380.018
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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	5

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 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 - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Organic alkali metal salt - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic zwitterion - Organic salt - 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