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Chemistry

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Also known as: Calcium oxybate, Oxybate calcium, 82316-97-0, 8w24syd6zi, Calcium bis(4-hydroxybutanoate), Einecs 279-930-6

Molecular Formula

C₈H₁₄CaO₆

Molecular Weight

246.27 g/mol

InChI Key

AZRRVLSHRWGNRS-UHFFFAOYSA-L

FDA UNII

8W24SYD6ZI

1 2D Structure

Calcium Oxybate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;4-hydroxybutanoate

2.1.2 InChI

InChI=1S/2C4H8O3.Ca/c2*5-3-1-2-4(6)7;/h2*5H,1-3H2,(H,6,7);/q;;+2/p-2

2.1.3 InChI Key

AZRRVLSHRWGNRS-UHFFFAOYSA-L

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8W24SYD6ZI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Oxybate

2. Oxybate Calcium

3. 82316-97-0

4. 8w24syd6zi

5. Calcium Bis(4-hydroxybutanoate)

6. Einecs 279-930-6

7. Unii-8w24syd6zi

8. Butanoic Acid,4-hydroxy-, Calcium Salt (2:1)

9. Schembl408933

10. Chembl4594393

11. Oxybate Calcium [who-dd]

12. Dtxsid201002609

13. Calcium Oxybate [orange Book]

14. Akos030242843

15. Xywav Component Calcium Oxybate

16. Bis(4-hydroxybutanoic Acid)calcium Salt

17. Calcium Oxybate Component Of Xywav

18. Q36431725

19. Butanoic Acid, 4-hydroxy-, Calcium Salt (2:1)

2.4 Create Date

2006-03-21

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₄CaO₆
Molecular Weight	246.27 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	246.0416290 g/mol
Monoisotopic Mass	246.0416290 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	54.4
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