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Eddha

PubChem CID
14432
Structure
Eddha_small.png
Eddha_3D_Structure.png
Molecular Formula
Synonyms
  • Eddha
  • 1170-02-1
  • Ethylenediamine-N,N'-bis((2-hydroxyphenyl)acetic acid)
  • Edbpha
  • 2,2'-(Ethane-1,2-diylbis(azanediyl))bis(2-(2-hydroxyphenyl)acetic acid)
Molecular Weight
360.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Eddha.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PZZHMLOHNYWKIK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H20N2O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1170-02-1
6021-71-2

2.3.3 Deprecated CAS

118936-20-2, 1360432-29-6, 15162-65-9, 15475-97-5, 23648-82-0

2.3.4 European Community (EC) Number

2.3.5 ChEMBL ID

2.3.6 DSSTox Substance ID

2.3.7 HMDB ID

2.3.8 Nikkaji Number

2.3.9 Wikidata

2.3.10 Wikipedia

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • EDBHA
  • EDBPHA
  • EDDHA
  • EHPG
  • ethylenediamine-N,N'-bis(2-hydroxyphenyl)glycine
  • ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid)
  • ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid), dihydrochloride
  • ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid), disodium salt
  • ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid), iron (+3) salt
  • ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid), iron, sodium salt
  • ethylenediaminedi-o-hydroxyphenylacetic acid
  • N,N'-ethylenebis(o-hydroxyphenyl)glycine

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
360.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
360.13213636 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
360.13213636 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
139 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
433
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Solid; [ECHA REACH Registrations]

3.3 Chemical Classes

Other Uses -> Chelating Agents

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
MCB Manufacturing Chemists, Norwood, Ohio
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2 Mass Spectrometry

4.2.1 GC-MS

NIST Number
234164
Library
Main library
Total Peaks
260
m/z Top Peak
191
m/z 2nd Highest
134
m/z 3rd Highest
78
Thumbnail
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4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
The Matheson Company, Inc., East Rutherford, New Jersey
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Technique
Mull
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
285854
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.3.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
285854
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 MeSH Pharmacological Classification

Iron Chelating Agents
Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems. (See all compounds classified as Iron Chelating Agents.)

8 Use and Manufacturing

8.1 Uses

Sources/Uses
Synthetic iron chelator. [ChemIDplus] Used to make fine chemicals; [ExPub: ECHA REACH Registrations]

8.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Benzeneacetic acid, .alpha.,.alpha.'-(1,2-ethanediyldiimino)bis[2-hydroxy-: ACTIVE

9 Safety and Hazards

9.1 Hazards Identification

9.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports. Pictograms displayed are for 25% (1 of 4) of reports that indicate hazard statements.
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes

P264, P270, P301+P317, P330, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 3 of 4 reports by companies. For more detailed information, please visit ECHA C&L website.

There is 1 notification provided by 1 of 4 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

9.1.2 Hazards Summary

Causes somnolence, ataxia, and respiratory depression in intravenous lethal-dose studies of mice (LD50 = 53 mg/kg); Causes changes in bladder, spleen, and thymus weights in 14-day intermittent oral studies of dogs; [RTECS] An irritant; May cause respiratory depression and sedation; Targets the nerves, kidney, spleen, and thymus; [Sigma-Aldrich MSDS]

9.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Benzeneacetic acid, .alpha.,.alpha.'-(1,2-ethanediyldiimino)bis[2-hydroxy-
REACH Registered Substance

10 Toxicity

10.1 Toxicological Information

10.1.1 Acute Effects

11 Literature

11.1 Consolidated References

11.2 NLM Curated PubMed Citations

11.3 Springer Nature References

11.4 Chemical Co-Occurrences in Literature

11.5 Chemical-Gene Co-Occurrences in Literature

11.6 Chemical-Disease Co-Occurrences in Literature

12 Patents

12.1 Depositor-Supplied Patent Identifiers

12.2 WIPO PATENTSCOPE

12.3 Chemical Co-Occurrences in Patents

12.4 Chemical-Disease Co-Occurrences in Patents

12.5 Chemical-Gene Co-Occurrences in Patents

13 Biological Test Results

13.1 BioAssay Results

14 Classification

14.1 MeSH Tree

14.2 ChemIDplus

14.3 UN GHS Classification

14.4 NORMAN Suspect List Exchange Classification

14.5 EPA DSSTox Classification

14.6 EPA TSCA and CDR Classification

14.7 EPA Substance Registry Services Tree

14.8 MolGenie Organic Chemistry Ontology

15 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    Benzeneacetic acid, .alpha.,.alpha.'-(1,2-ethanediyldiimino)bis[2-hydroxy-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Ethylenediaminedi-o-hydroxyphenylacetic acid
    https://commonchemistry.cas.org/detail?cas_rn=1170-02-1
  3. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Benzeneacetic acid, .alpha.,.alpha.'-(1,2-ethanediyldiimino)bis[2-hydroxy-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    Ethylenediaminebis(o-hydroxyphenylacetic acid)
    https://comptox.epa.gov/dashboard/DTXSID30864677
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
    Ethylenediamine-N,N'-bis((2-hydroxyphenyl)acetic acid)
    https://chem.echa.europa.eu/100.013.296
    Ethylenediamine-N,N'-bis((2-hydroxyphenyl)acetic acid) (EC: 214-625-3)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/90371
  7. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  8. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
    Ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid)
    https://haz-map.com/Agents/20891
  9. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  10. Japan Chemical Substance Dictionary (Nikkaji)
  11. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    N,N'-Ethylenebis(2-[2-hydroxyphenyl]glycine)
    http://www.nist.gov/srd/nist1a.cfm
  12. SpectraBase
    N,N'-ETHYLENEBIS[2-(o-HYDROXYPHENYL)GLYCINE]
    https://spectrabase.com/spectrum/DRSSW6Ae11s
    N,N'-ethylenebis[2-(o-hydroxyphenyl)glycine]
    https://spectrabase.com/spectrum/31Xqoh7fOZO
    N,N'-ETHYLENEBIS[2-(o-HYDROXYPHENYL)GLYCINE]
    https://spectrabase.com/spectrum/F7K8TwflKfr
    Ethylenediamine-N,N'-bis(O-hydroxyphenylacetic acid)
    https://spectrabase.com/spectrum/8UhuzOoELeA
    Ethylenediamine-N,N'-bis(O-hydroxyphenylacetic acid)
    https://spectrabase.com/spectrum/H4NOe6ISe5h
  13. Springer Nature
  14. Wikidata
  15. Wikipedia
  16. PubChem
  17. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    ethylenediamine-N,N'-bis(2-hydroxyphenylacetic acid)
    https://www.ncbi.nlm.nih.gov/mesh/67011813
  18. GHS Classification (UNECE)
  19. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  20. EPA Substance Registry Services
  21. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  22. PATENTSCOPE (WIPO)
CONTENTS