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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Disodium hydrogen citrate, Sodium acid citrate, Citric acid, disodium salt, Citric acid disodium salt, Alkacitron, Disodium citrate sesquihydrate

Molecular Formula

C₆H₆Na₂O₇

Molecular Weight

236.09 g/mol

InChI Key

CEYULKASIQJZGP-UHFFFAOYSA-L

1 2D Structure

Disodium Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;3-carboxy-3-hydroxypentanedioate

2.1.2 InChI

InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-2

2.1.3 InChI Key

CEYULKASIQJZGP-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Disodium Hydrogen Citrate

2. Sodium Acid Citrate

3. Citric Acid, Disodium Salt

4. Citric Acid Disodium Salt

5. Alkacitron

6. Disodium Citrate Sesquihydrate

7. Citralka

8. Sodium Citrate, Acid

9. 6fo62kcq7a

10. Natrium Citricum

11. Natrium Citricum [german]

12. Disodium Monohydrogen Citrate

13. Hsdb 375

14. 6132-05-4

15. Einecs 205-623-3

16. Unii-6fo62kcq7a

17. Disodium 2-hydroxy-1,2,3-propanetricarboxylate

18. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, Sodium Salt (1:2)

19. Citricaciddisodiumsalt

20. Citric Acid 1,5-disodium Salt

21. Dtxsid50889423

22. 2,3-propanetricarboxylicacid,2-hydroxy-disodiumsalt

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₆Na₂O₇
Molecular Weight	236.09 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	235.99089109 g/mol
Monoisotopic Mass	235.99089109 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3