ChemFOnt: Showing chemical card for N-(2-Hydroxyethyl)ethylenediaminetriacetic acid (CFc000224212)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:30 UTC

Chemfont ID

CFc000224212

Molecule Identification

Common Name

N-(2-Hydroxyethyl)ethylenediaminetriacetic acid

Definition

N-(2-Hydroxyethyl)ethylenediaminetriacetic acid, also known as hedta, sodium salt or CO-hedta, 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). Based on a literature review very few articles have been published on N-(2-Hydroxyethyl)ethylenediaminetriacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-Hydroxyethyl)ethylenediaminetriacetate	Generator
N-Hydroxyethylenediaminetriacetic acid	HMDB
HEDTA, sodium salt	HMDB
HEDTA, tripotassium salt	HMDB
CO-HEDTA	HMDB
N-(Hydroxyethyl)ethylenediaminetriacetic acid	HMDB
TbHED3a	HMDB
Hydroxyethylethylenediaminetriacetic acid	HMDB
HEDTA	HMDB
Cobalt-hedta	HMDB
HEDTA, trisodium salt	HMDB
HEDTA, calcium salt (1:1)	HMDB
Dysprosium-hedta	HMDB
Dy-hedta	HMDB
Terbium-hedta	HMDB
HEDTA, calcium and sodium salt	HMDB

Chemical Formula

C₁₀H₁₈N₂O₇

Average Molecular Weight

278.261

Monoisotopic Molecular Weight

278.111400928

IUPAC Name

2-({2-[bis(carboxymethyl)amino]ethyl}(2-hydroxyethyl)amino)acetic acid

Traditional Name

hedta

CAS Registry Number

Not Available

SMILES

OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C10H18N2O7/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)

InChI Key

URDCARMUOSMFFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
1,2-aminoalcohol
Amino acid
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Amine
Organopnictogen compound
Organic oxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.6 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-4.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	0.78	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	62.55 m³·mol⁻¹	ChemAxon
Polarizability	25.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244676

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8773

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(2-Hydroxyethyl)ethylenediaminetriacetic acid (CFc000224212)

MOL for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

3D MOL for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

3D SDF for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

3D-SDF for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

PDB for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

3D PDB for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

SMILES for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

INCHI for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

Structure for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)

3D Structure for CFc000224212 (N-(2-Hydroxyethyl)ethylenediaminetriacetic acid)