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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 15686-33-6, 6,6'-methylenebis(4-chloro-2-isopropyl-5-methylphenol), Biclotymol [inn:dcf], 6,6'-dichlor-2,2'-methylendithymol, Hexaspray, 4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol

Molecular Formula

C₂₁H₂₆Cl₂O₂

Molecular Weight

381.3 g/mol

InChI Key

HNOOXWDWUSLXOB-UHFFFAOYSA-N

FDA UNII

W4K0AE8XW9

1 2D Structure

Biclotymol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol

2.1.2 InChI

InChI=1S/C21H26Cl2O2/c1-10(2)14-8-18(22)12(5)16(20(14)24)7-17-13(6)19(23)9-15(11(3)4)21(17)25/h8-11,24-25H,7H2,1-6H3

2.1.3 InChI Key

HNOOXWDWUSLXOB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C(=C1CC2=C(C(=CC(=C2C)Cl)C(C)C)O)O)C(C)C)Cl

2.2 Other Identifiers

2.2.1 UNII

W4K0AE8XW9

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,2-methylenebis(4-chloro-3-methyl-isopropylphenol)

2.3.2 Depositor-Supplied Synonyms

1. 15686-33-6

2. 6,6'-methylenebis(4-chloro-2-isopropyl-5-methylphenol)

3. Biclotymol [inn:dcf]

4. 6,6'-dichlor-2,2'-methylendithymol

5. Hexaspray

6. 4-chloro-2-[(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)methyl]-3-methyl-6-propan-2-ylphenol

7. 2,2'-methylenebis(6-chlorothymole)

8. W4k0ae8xw9

9. Biclotymol (inn)

10. Biclotymolum

11. Biclotymol [inn]

12. Hexaspray (tn)

13. Biclotymolum [inn-latin]

14. Unii-w4k0ae8xw9

15. Einecs 239-771-5

16. Thymol, 2,2'-methylenebis[6-chloro-

17. Phenol, 2,2'-methylenebis[4-chloro-3-methyl-6-(1-methylethyl)-

18. Biclotymol [mart.]

19. Biclotymol [who-dd]

20. Schembl70634

21. Chembl2107655

22. Dtxsid90166144

23. Chebi:177790

24. Zinc4215009

25. Mfcd00865128

26. Ds-13173

27. Cs-0059759

28. D07527

29. W17157

30. 686b336

31. Q2901642

32. 2,2-methylenebis(4-chloro-3-methyl-isopropylphenol)

33. 4-chloro-2-[(5-chloro-2-hydroxy-3-isopropyl-6-methyl-phenyl)methyl]-6-isopropyl-3-methyl-phenol

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆Cl₂O₂
Molecular Weight	381.3 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	380.1309855 g/mol
Monoisotopic Mass	380.1309855 g/mol
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	390
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	1