DSSTox_CID_3650

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Also known as: 2611-61-2, Thiamphenicol glycinate hcl, 88vgc22bwe, Thiophenicolglycinatehydrochloride, Tpg hydrochloride, Neomyson g hydrochloride

Molecular Formula

C₁₄H₁₉Cl₃N₂O₆S

Molecular Weight

449.7 g/mol

InChI Key

DKXJDBJNAXSJDH-MHDYBILJSA-N

FDA UNII

88VGC22BWE

1 2D Structure

DSSTox_CID_3650

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride

2.1.2 InChI

InChI=1S/C14H18Cl2N2O6S.ClH/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16;/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21);1H/t10-,12-;/m1./s1

2.1.3 InChI Key

DKXJDBJNAXSJDH-MHDYBILJSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(C(COC(=O)CN)NC(=O)C(Cl)Cl)O.Cl

2.1.5 Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)O.Cl

2.2 Other Identifiers

2.2.1 UNII

88VGC22BWE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Thiamphenicol Glycinate

2. Thiamphenicol Glycinate Monohydrochloride, (r-(r*,r*))-isomer

2.3.2 Depositor-Supplied Synonyms

1. 2611-61-2

2. Thiamphenicol Glycinate Hcl

3. 88vgc22bwe

4. Thiophenicolglycinatehydrochloride

5. Tpg Hydrochloride

6. Neomyson G Hydrochloride

7. Thiamphenicol Glycinate (hydrochloride)

8. (2r,3r)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-methanesulfonylphenyl)propyl 2-aminoacetate Hydrochloride

9. Urfamicin Hydrochloride

10. Thiamphenicol Glycinate

11. [(2r,3r)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate;hydrochloride

12. 2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulphonyl)phenyl]propyl [r-(r*,r*)]aminoacetate Monohydrochloride

13. Neomyson G Hcl

14. 2-((dichloroacetyl)amino)-3-hydroxy-3-(4-(methylsulphonyl)phenyl)propyl (r-(r*,r*))aminoacetate Monohydrochloride

15. Thiamphenicol Aminoacetate Hydrochloride (jan)

16. Thiamphenicol Aminoacetate Hydrochloride [jan]

17. Thiophenicol Glycinate Hydrochloride

18. Ncgc00167498-01

19. Einecs 220-033-6

20. Unii-88vgc22bwe

21. Urfamycin (tn)

22. Dsstox_cid_3650

23. Dsstox_rid_77128

24. Thiamphenicol Glycinate, Hcl

25. Dsstox_gsid_23650

26. Mls006010912

27. Chembl2356696

28. Dtxsid6023650

29. Act07701

30. Tox21_112499

31. Mfcd03093731

32. Akos024255724

33. Ks-5331

34. Glycine, Alpha-ester With D-threo-(+)-2,2-dichloro-n-(beta-hydroxy-alpha-(hydroxymethyl)-p-(methylsulfonyl)phenethyl)acetamide, Hydrochloride

35. Smr004701782

36. Cas-2611-61-2

37. Hy-132282

38. Cs-0182820

39. D08583

40. 611t612

41. A818178

42. J-016259

43. Q27269962

44. Thiamphenicol Aminoacetate Hydrochloride [who-dd]

45. (2r,3r)-2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl Glycinate Hydrochloride

46. [(2r,3r)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-methylsulfonylphenyl)-3-oxidanyl-propyl] 2-azanylethanoate Hydrochloride

47. 2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulphonyl)phenyl]propyl[r-(r*,r*)]aminoacetate Monohydrochloride

48. 2-aminoacetic Acid [(2r,3r)-2-[(2,2-dichloro-1-oxoethyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] Ester Hydrochloride

49. Glycine, (2r,3r)-2-((2,2-dichloroacetyl)amino)-3-hydroxy-3-(4-(methylsulfonyl)phenyl)propyl Ester, Hydrochloride (1:1)

50. Glycine,(2r,3r)-2-[(dichloroacetyl)amino]-3-hydroxy-3-[4-(methylsulfonyl)phenyl]propyl Ester, Monohydrochloride

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉Cl₃N₂O₆S
Molecular Weight	449.7 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	448.002941 g/mol
Monoisotopic Mass	448.002941 g/mol
Topological Polar Surface Area	144 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	558
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2