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Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate

PubChem CID
56842715
Structure
Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate_small.png
Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate_3D_Structure.png
Molecular Formula
Synonyms
  • 32422-03-0
  • EINECS 251-029-2
  • Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate
  • DTXSID30186169
  • TETRASODIUM [[(2-HYDROXYETHYL)IMINO]BIS(METHYLENE)]BISPHOSPHONATE
Molecular Weight
337.02 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-03-21
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;2-[bis(phosphonatomethyl)amino]ethanol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C4H13NO7P2.4Na/c6-2-1-5(3-13(7,8)9)4-14(10,11)12;;;;/h6H,1-4H2,(H2,7,8,9)(H2,10,11,12);;;;/q;4*+1/p-4
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YNCIDAAHPJTKAG-UHFFFAOYSA-J
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C(CO)N(CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C4H9NNa4O7P2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

32422-03-0

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
337.02 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
336.94450275 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
336.94450275 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
150 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
209
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
0
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
5
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Safety and Hazards

6.1 Hazards Identification

6.1.1 GHS Classification

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statement Codes

P234, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P390, P405, P406, and P501

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

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

6.1.2 Hazard Classes and Categories

Met. Corr. 1 (100%)

Skin Corr. 1B (100%)

7 Classification

7.1 ChemIDplus

7.2 UN GHS Classification

7.3 NORMAN Suspect List Exchange Classification

7.4 EPA DSSTox Classification

7.5 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChemIDplus
    Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0032422030
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate
    https://comptox.epa.gov/dashboard/DTXSID30186169
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. 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
    Tetrasodium [[(2-hydroxyethyl)imino]bis(methylene)]bisphosphonate
    https://echa.europa.eu/substance-information/-/substanceinfo/100.046.375
    Tetrasodium [[(2-hydroxyethyl)imino]bis(methylene)]bisphosphonate (EC: 251-029-2)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/45680
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. Wikidata
    Tetrasodium (((2-hydroxyethyl)imino)bis(methylene))bisphosphonate
    https://www.wikidata.org/wiki/Q83057401
  6. PubChem
  7. GHS Classification (UNECE)
  8. 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/
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS