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1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)

PubChem CID
117063816
Structure
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)_small.png
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)_3D_Structure.png
Molecular Formula
Synonyms
  • Disodium hydrogen citrate sesquihydrate
  • CZ1032CEKR
  • Disodium citrate sesquihydrate
  • 6132-05-4
  • Sodium citrate dibasic sesquihydrate
Molecular Weight
526.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2016-01-30
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;2-(carboxymethyl)-2-hydroxybutanedioate;trihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C6H8O7.4Na.3H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*1H2/q;;4*+1;;;/p-4
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HGPVLOQNBSHYEI-UHFFFAOYSA-J
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

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

2.2 Molecular Formula

C12H18Na4O17
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

6132-05-4

2.3.2 European Community (EC) Number

2.3.3 RXCUI

2.3.4 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
526.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
526.01347623 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
526.01347623 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
279 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
234
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
9
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Household Products

Household & Commercial/Institutional Products

Information on 1 consumer products that contain Disodium citrate sesquihydrate in the following categories is provided:

• Inside the Home

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

7.1.2 Hazard Classes and Categories

Not Classified

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

9 Patents

9.1 Chemical Co-Occurrences in Patents

9.2 Chemical-Disease Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 Consumer Product Information Database Classification

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. 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
    1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3)
    https://echa.europa.eu/substance-information/-/substanceinfo/100.110.966
    1,2,3-Propanetricarboxylic acid, 2-hydroxy-, sodium salt, hydrate (2:4:3) (EC: 612-119-0)
    https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/23108
  3. Consumer Product Information Database (CPID)
    LICENSE
    Copyright (c) 2024 DeLima Associates. All rights reserved. Unless otherwise indicated, all materials from CPID are copyrighted by DeLima Associates. 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://www.whatsinproducts.com/contents/view/1/6
    Consumer Products Category Classification
    https://www.whatsinproducts.com/
  4. NLM RxNorm Terminology
    LICENSE
    The RxNorm Terminology is created by the National Library of Medicine (NLM) and is in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from NLM. Credit to the U.S. National Library of Medicine as the source is appreciated but not required. The full RxNorm dataset requires a free license.
    https://www.nlm.nih.gov/research/umls/rxnorm/docs/termsofservice.html
    disodium citrate sesquihydrate
    https://rxnav.nlm.nih.gov/id/rxnorm/2049608
  5. Springer Nature
  6. Wikidata
    Sodium 3,4-dicarboxy-3-hydroxybutanoate 2-hydroxypropane-1,2,3-tricarboxylate--water (4/1/1/3)
    https://www.wikidata.org/wiki/Q82961788
  7. PubChem
  8. GHS Classification (UNECE)
CONTENTS