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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Atrazine-desisopropyl, 1007-28-9, Desisopropyl atrazine, 6-deisopropylatrazine, Desisopropylatrazine, Deethylsimazine

Molecular Formula

C₅H₈ClN₅

Molecular Weight

173.60 g/mol

InChI Key

IVENSCMCQBJAKW-UHFFFAOYSA-N

FDA UNII

E8EGZ3S34H

N-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine is a natural product found in Apis cerana and Aspergillus fumigatus with data available.

1 2D Structure

Deisopropylatrazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine

2.1.2 InChI

InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)

2.1.3 InChI Key

IVENSCMCQBJAKW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNC1=NC(=NC(=N1)N)Cl

2.2 Other Identifiers

2.2.1 UNII

E8EGZ3S34H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-ceat

2. 2-chloro-4-(ethylamino)-6-amino-s-triazine

3. 6-deisopropylatrazine

2.3.2 Depositor-Supplied Synonyms

1. Atrazine-desisopropyl

2. 1007-28-9

3. Desisopropyl Atrazine

4. 6-deisopropylatrazine

5. Desisopropylatrazine

6. Deethylsimazine

7. Desethylsimazine

8. 6-chloro-n2-ethyl-1,3,5-triazine-2,4-diamine

9. S-triazine, 2-amino-4-chloro-6-(ethylamino)-

10. G 28279

11. 2-amino-4-chloro-6-ethylamino-s-triazine

12. 2-chloro-4-amino-6-ethylamino-s-triazine

13. 2-amino-4-chloro-6-(ethylamino)-s-triazine

14. Atrazin-desisopropyl

15. 1,3,5-triazine-2,4-diamine, 6-chloro-n-ethyl-

16. 6-chloro-n-ethyl-1,3,5-triazine-2,4-diamine

17. G-28279

18. 6-chloro-2-n-ethyl-1,3,5-triazine-2,4-diamine

19. Amino-2-chloro-6-ethylamino-s-triazine

20. E8egz3s34h

21. 2-choro-6-ethylamino-4-amino-s-triazine

22. Chebi:27399

23. Nsc-13909

24. Atrazine Desisopropyl 100 Microg/ml In Methanol

25. Atrazine-desisopropyl 10 Microg/ml In Acetonitrile

26. Atrazine-desisopropyl 100 Microg/ml In Acetonitrile

27. Caswell No. 033f

28. 2-ceat

29. Nsc 13909

30. Ccris 3557

31. Atrazine-desisopropyl D5 (ethylamino D5)

32. 6-chloro-4-n-ethyl-1,3,5-triazine-2,4-diamine

33. Unii-e8egz3s34h

34. Desethyl Simazine

35. F 703

36. 6-chloro-n-ethyl-1,3,5-triazine-2,4-diamine (atrazine-desisopropyl)

37. Atrazine-desisopropyl D5 (ethylamino D5) 100 Microg/ml In Acetone

38. Atrazin-desisopropyl Pestana

39. Simazine, Desethyl

40. Atrazine Deisopropyl

41. Ceat

42. Atrazine, Desisopropyl

43. Desisopropylatrazine-d5

44. Starbld0009527

45. 2-chloro-4-(ethylamino)-6-amino-s-triazine

46. Deisopropyl Atrazine

47. Dsstox_cid_17495

48. Dsstox_rid_79323

49. Dsstox_gsid_37495

50. Schembl1425806

51. Chembl1895845

52. Dtxsid0037495

53. Desisopropylatrazine-d5(ethyl-d5)

54. Zinc896276

55. Nsc13909

56. Tox21_300753

57. Akos006228875

58. Ncgc00163766-01

59. Ncgc00163766-02

60. Ncgc00163766-03

61. Ncgc00163766-04

62. Ncgc00254658-01

63. Atrazine-desisopropyl, Analytical Standard

64. 2-chloro-4-ethylamino-6-amino-s-triazine

65. Cas-1007-28-9

66. Cs-0439692

67. F-703

68. Ft-0666031

69. C06556

70. 1,5-triazine-2,4-diamine, 6-chloro-n-ethyl-

71. Atrazine-desisopropyl 1000 Microg/ml In Methanol

72. J-000205

73. Q22330219

74. 3-amino-3-(3,5-dichloro-phenyl)-propionicacid

75. Atrazine-desisopropyl, Pestanal(r), Analytical Standard

76. 1,3,5-triazine-2,4-diamine, 6-chloro-n2-ethyl-

77. Atrazine-desisopropyl Solution, 100 Ng/mul In Methanol, Pestanal(r), Analytical Standard

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₈ClN₅
Molecular Weight	173.60 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	173.0468230 g/mol
Monoisotopic Mass	173.0468230 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	121
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

N-Desethylsimazine is a known human metabolite of Simazine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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