Calcium Oxalate Monohydrate

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Also known as: 5794-28-5, 24804-31-7, Calcium;oxalate;hydrate, Calcium oxalate xhydrate, 4pp86kk527, Mfcd00150039

Molecular Formula

C₂H₂CaO₅

Molecular Weight

146.11 g/mol

InChI Key

LQHWSGSWNOHVHO-UHFFFAOYSA-L

FDA UNII

4PP86KK527

The calcium salt of oxalic acid, occurring in the urine as crystals and in certain calculi.

1 2D Structure

Calcium Oxalate Monohydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;oxalate;hydrate

2.1.2 InChI

InChI=1S/C2H2O4.Ca.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);;1H2/q;+2;/p-2

2.1.3 InChI Key

LQHWSGSWNOHVHO-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C(=O)(C(=O)[O-])[O-].O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

4PP86KK527

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Calcium Oxalate

2. Calcium Oxalate (1:1)

3. Calcium Oxalate Dihydrate

4. Calcium Oxalate Dihydrate (1:1)

5. Calcium Oxalate Monohydrate (1:1)

6. Calcium Oxalate Trihydrate

7. Dihydrate, Calcium Oxalate

8. Monohydrate, Calcium Oxalate

9. Oxalate, Calcium

10. Trihydrate, Calcium Oxalate

2.3.2 Depositor-Supplied Synonyms

1. 5794-28-5

2. 24804-31-7

3. Calcium;oxalate;hydrate

4. Calcium Oxalate Xhydrate

5. 4pp86kk527

6. Mfcd00150039

7. Unii-4pp86kk527

8. N-undecylether

9. Calcarea Oxalica

10. Calciumoxalatehydrate

11. Ethanedioic Acid, Calcium Salt (1:1), Monohydrate

12. Schembl597632

13. Calcarea Oxalica [hpus]

14. Dtxsid50973513

15. Akos015916111

16. Calcium Ethanedioate--water (1/1/1)

17. Calcium Oxalate Monohydrate, Puratronic(r)

18. Ethanedioic Acid, Calcium Salt, Hydrate (1:1:1)

19. Q27260343

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂H₂CaO₅
Molecular Weight	146.11 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	145.9528140 g/mol
Monoisotopic Mass	145.9528140 g/mol
Topological Polar Surface Area	81.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	60.5
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