L-Aspartic acid, N,N'-1,2-ethanediylbis- (CED0178299)

Record Information

Version

1.0

Creation Date

2016-05-19 03:29:49 UTC

Update Date

2026-03-27 01:17:49 UTC

Accession Number

CHEM010897

Identification

Common Name

L-Aspartic acid, N,N'-1,2-ethanediylbis-

Class

Small Molecule

Description

L-Aspartic acid, N,N'-1,2-ethanediylbis- is an organic compound with the chemical formula C10H16N2O8 and an average molecular weight of 292.24 g/mol. L-Aspartic acid, N,N'-1,2-ethanediylbis- belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance serves as a chelating agent. The compound is associated with six recorded sources. These include household cleaning and consumer products, specifically soap dispensers, as well as drinking water and water supply systems. It is also found in food, food processing, and cookware, where it is linked to the preparation of wort and the preparation of wine or sparkling wine. Additionally, it is recorded in electrical and electronic equipment, specifically within television systems and antennas. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
S,S'-ethylenediamine disuccinic acid	MeSH
EDDS CPD	MeSH
EDDSA	MeSH
N,N'-ethylenediamine disuccinic acid	MeSH
(2S)-2-[(2-{[(1S)-1,2-dicarboxyethyl]amino}ethyl)amino]butanedioate	Generator

Chemical Formula

C₁₀H₁₆N₂O₈

Average Molecular Mass

292.244 g/mol

Monoisotopic Mass

292.091 g/mol

CAS Registry Number

20846-91-7

IUPAC Name

(2S)-2-[(2-{[(1S)-1,2-dicarboxyethyl]amino}ethyl)amino]butanedioic acid

Traditional Name

EDDS

SMILES

[H][C@@](CC(O)=O)(NCCN[C@@]([H])(CC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1

InChI Key

VKZRWSNIWNFCIQ-WDSKDSINSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Tetracarboxylic acid or derivatives
L-alpha-amino acid
Alpha-amino acid
Amino acid
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.1 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-6.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	60.65 m³·mol⁻¹	ChemAxon
Polarizability	26.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-ae1921a3886f13449d8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-1980000000-033648b885783dfcfca7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w90-5930000000-93c8ebfb692ddaa1b458	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-fae45333d25af92e0c4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fi4-0190000000-e1dddbf1932995eab3c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pdr-8980000000-f812155df59a967e99f3	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3482.0	Log mg/kg	[2000:6200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	2.49118
Click to view 3D structure	Dihydroxyacetone phosphate acyltransferase	O15228	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	1.32344
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	0.544945
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	45.5418
Click to view 3D structure	Disks large homolog 4	P78352	Humans	Predicted (SEA)	88.1253
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	5.0602
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	38.9246
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	251.064
Click to view 3D structure	Glutamate carboxypeptidase 2	Q04609	Humans	Predicted (SEA)	25.8459
Click to view 3D structure	Neprilysin	Q61391	Mus musculus	Predicted (SEA)	146.59
Click to view 3D structure	Caspase-7	P55210	Humans	Predicted (SEA)	148.77
Click to view 3D structure	Glutamyl aminopeptidase	Q07075	Humans	Predicted (SEA)	13.2344
Click to view 3D structure	Ribonucleoside-diphosphate reductase large subunit	P08543	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	21.175
Click to view 3D structure	Caspase-6	P55212	Humans	Predicted (SEA)	155.309
Click to view 3D structure	Caspase-8	Q14790	Humans	Predicted (SEA)	205.055
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	7.39568
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	13.0008
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	620.848
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	55.74
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	181.155
Click to view 3D structure	Carboxypeptidase G2	Q9I056	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	58.1534
Click to view 3D structure	Excitatory amino acid transporter 1	P43003	Humans	Predicted (SEA)	29.5827
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	520.422