ChemFOnt: Showing chemical card for Ethylenediamine-N,N'-diacetic acid (CFc000226504)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:48 UTC

Chemfont ID

CFc000226504

Molecule Identification

Common Name

Ethylenediamine-N,N'-diacetic acid

Definition

ethylenediaminediacetic acid, also known as ethylenediamine-N,n'-di(acetate) or 1,2-bis(carboxymethylamino)ethane, 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). ethylenediaminediacetic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on ethylenediaminediacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
((2-[(Carboxymethyl)amino]ethyl)amino)acetic acid	ChEBI
1,2-Bis(carboxymethylamino)ethane	ChEBI
2,2'-(Ethane-1,2-diyldiazanediyl)diacetic acid	ChEBI
EDDA	ChEBI
Ethylenediamine-N,n'-di(acetic acid)	ChEBI
Ethylenediamine-N,n'-diacetic acid	ChEBI
N,N'-ethylenediaminediacetic acid	ChEBI
N,N'-ethylenediglycine	ChEBI
((2-[(Carboxymethyl)amino]ethyl)amino)acetate	Generator
2,2'-(Ethane-1,2-diyldiazanediyl)diacetate	Generator
Ethylenediamine-N,n'-di(acetate)	Generator
Ethylenediamine-N,n'-diacetate	Generator
N,N'-ethylenediaminediacetate	Generator
Ethylenediaminediacetate	Generator
EDDA copper salt	MeSH
EDDA disodium salt	MeSH
EDDA monosodium salt	MeSH
EDDA-ZN	MeSH
EDDA-maganeese	MeSH
Fe(III)-edda	MeSH
Fe(III)-ethylenediamine-N,n'-diacetate	MeSH
NiEDDA	MeSH
Iron(2+)-edda	MeSH
Zinc-edda	MeSH

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Weight

176.172

Monoisotopic Molecular Weight

176.079706874

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CNCCNCC(O)=O

InChI Identifier

InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

InChI Key

IFQUWYZCAGRUJN-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
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
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	5.91 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-6.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	39.59 m³·mol⁻¹	ChemAxon
Polarizability	16.98 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

HMDB0246968

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

55826

KEGG Compound ID

Not Available

BioCyc ID

CPD-18915

BiGG ID

Not Available

Wikipedia Link

Ethylenediaminediacetic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132240

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethylenediamine-N,N'-diacetic acid (CFc000226504)

MOL for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

3D MOL for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

3D SDF for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

3D-SDF for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

PDB for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

3D PDB for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

SMILES for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

INCHI for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

Structure for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)

3D Structure for CFc000226504 (Ethylenediamine-N,N'-diacetic acid)