ContaminantDB: Egtazic Acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:02:20 UTC

Update Date

2016-11-09 01:15:44 UTC

Accession Number

CHEM018163

Identification

Common Name

Egtazic Acid

Class

Small Molecule

Description

A diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-ethyl group respectively.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid	ChEBI
[Ethylenebis(oxyethylenenitrilo)]tetraacetic acid	ChEBI
EGTA	ChEBI
Egtazic acid	ChEBI
Ethylene glycol bis(beta-aminoethyl ether)-N,N,n',n'-tetraacetic acid	ChEBI
Ethylene glycol-O,o'-bis(2-aminoethyl)-N,N,n',n'-tetraacetic acid	ChEBI
H4EGta	ChEBI
3,12-Bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioate	Generator
[Ethylenebis(oxyethylenenitrilo)]tetraacetate	Generator
Egtazate	Generator
Ethylene glycol bis(b-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(b-aminoethyl ether)-N,N,n',n'-tetraacetic acid	Generator
Ethylene glycol bis(beta-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(β-aminoethyl ether)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(β-aminoethyl ether)-N,N,n',n'-tetraacetic acid	Generator
Ethylene glycol-O,o'-bis(2-aminoethyl)-N,N,n',n'-tetraacetate	Generator
Ethylene glycol bis(2-aminoethyl)tetraacetate	Generator
2-[2-[2-[2-[Bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetate	Generator
Acid, egtazic	MeSH
Magnesium egta	MeSH
GEDTA	MeSH
Egtazic acid sodium salt	MeSH
Ethylene glycol bis(2-aminoethyl ether)tetraacetic acid	MeSH
Magnesium-egta	MeSH
Tetrasodium egta	MeSH
Egtazic acid disodium salt	MeSH
EGATA	MeSH
Glycoletherdiamine-N,N,n',n'-tetraacetic acid	MeSH
EGTA, tetrasodium	MeSH
Egtazic acid potassium salt	MeSH
Ethylene glycol tetraacetic acid	MeSH
Ethylenebis(oxyethylenenitrile)tetraacetic acid	MeSH

Chemical Formula

C₁₄H₂₄N₂O₁₀

Average Molecular Mass

380.350 g/mol

Monoisotopic Mass

380.143 g/mol

CAS Registry Number

67-42-5

IUPAC Name

3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid

Traditional Name

EGTA

SMILES

OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChI Key

DEFVIWRASFVYLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Dialkyl ether
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amino compound (CHEBI:30740 )
tetracarboxylic acid (CHEBI:30740 )
diether (CHEBI:30740 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	2.57 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	-7.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.14 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	84.43 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1921000000-44692988d23e1f23c4c4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0219000000-8711a231ba057a7401a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1859000000-568fff87b59a970e443e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-1950000000-1707e60a92b90d9b7349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0219000000-4e1dc25641ef7061ca8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0839000000-c5c0082a2e0766928840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-5910000000-d81f3e2399de70e37606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0009000000-cd2d69b44b22e24edb7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0019000000-7703087f6187ae233960	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03k9-7911000000-bee65bc984e43fd5c9ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0400-0009000000-03f8da3ac9c316324d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00n0-0679000000-425f021afac1d1f14309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c00-6920000000-b38f158d015fafa9e17b	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

EGTA_(chemical)

Chemspider ID

Not Available

ChEBI ID

30740

PubChem Compound ID

6207

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11034152

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18804143

Egtazic Acid (CHEM018163)

Structure for CHEM018163: Egtazic Acid