Chlorhexadol

Synopsis, Chemistry

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Also known as: Chlorhexadol, Lora, 3563-58-4, 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol, Chloralodol [inn], W8rd4n93r2

Molecular Formula

C₈H₁₅Cl₃O₃

Molecular Weight

265.6 g/mol

InChI Key

QVFWZNCVPCJQOP-UHFFFAOYSA-N

FDA UNII

W8RD4N93R2

Chlorhexadol is a sedative and hypnotic which is regulated in the United States as a Schedule III controlled substance. It is a derivative of chloral hydrate.

1 2D Structure

Chlorhexadol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

2.1.2 InChI

InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

2.1.3 InChI Key

QVFWZNCVPCJQOP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O

2.2 Other Identifiers

2.2.1 UNII

W8RD4N93R2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Chlorhexadol

2. Lora

3. 3563-58-4

4. 2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

5. Chloralodol [inn]

6. W8rd4n93r2

7. Mecoral

8. Chloralodol (inn)

9. Mechloral

10. Medodorm

11. Chloralodolum

12. Cloralodol

13. Cloralodol [inn-spanish]

14. Chloralodolum [inn-latin]

15. Einecs 222-634-9

16. Unii-w8rd4n93r2

17. Dea No. 2510

18. Chlorhexadol [mi]

19. Chloralodol [mart.]

20. Chloralodol [who-dd]

21. Schembl148160

22. Chembl2104116

23. Dtxsid8022795

24. Chebi:135097

25. Db01534

26. D07325

27. Q5102911

28. 2-methyl-4-[(2,2,2-trichloro-1-hydroxyethyl)oxy]pentan-2-ol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₅Cl₃O₃
Molecular Weight	265.6 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	264.008677 g/mol
Monoisotopic Mass	264.008677 g/mol
Topological Polar Surface Area	49.7 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	179
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1