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Tox21_301071

Tox21_301071

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Also known as: 6190-65-4, Atrazine-desethyl, Desethyl atrazine, 4-deethylatrazine, Deethylatrazin, Desethylatrazine

Molecular Formula

C₆H₁₀ClN₅

Molecular Weight

187.63 g/mol

InChI Key

DFWFIQKMSFGDCQ-UHFFFAOYSA-N

FDA UNII

07PV14BK6X

N-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)propan-2-amine is a natural product found in Euglena gracilis with data available.

1 2D Structure

Tox21_301071

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

2.1.3 InChI Key

DFWFIQKMSFGDCQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)NC1=NC(=NC(=N1)N)Cl

2.2 Other Identifiers

2.2.1 UNII

07PV14BK6X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-chloro-4-amino-6-(isopropylamino)-s-triazine

2. 2-ciat

3. 4-deethylatrazine

2.3.2 Depositor-Supplied Synonyms

1. 6190-65-4

2. Atrazine-desethyl

3. Desethyl Atrazine

4. 4-deethylatrazine

5. Deethylatrazin

6. Desethylatrazine

7. Des-ethyl Atrazine

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

9. Atrazine Desethyl

10. 2-chloro-4-amino-6-(isopropylamino)-s-triazine

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

12. 6-chloro-2-n-propan-2-yl-1,3,5-triazine-2,4-diamine

13. Ciat

14. Desisopropyl Propazine

15. 6-chloro-n-(1-methylethyl)-1,3,5-triazine-2,4-diamine

16. 2-amino-4-isopropylamino-6-chlorotriazine

17. S-triazine, 2-amino-4-chloro-6-(isopropylamino)-

18. 07pv14bk6x

19. 1,3,5-triazine-2,4-diamine, 6-chloro-n-(1-methylethyl)-

20. 2-chloro-4-amino-6-isopropylamino-s-triazine

21. Chebi:28212

22. S-chloroaminoisopropylaminotriazine

23. 2-amino-4-chloro-6-(isopropylamino)-s-triazine

24. 2-amino-4-isopropylamino-6-chloro-s-triazine

25. 6-chloro-n-isopropyl-1,3,5-triazine-2,4-diamine

26. 6-chloro-n-(propan-2-yl)-1,3,5-triazine-2,4-diamine

27. Ccris 3555

28. Hsdb 2672

29. Unii-07pv14bk6x

30. Deethyatrazine

31. Desethyl-atrazine

32. 6-chloro-n-isopropyl-1,3,5-triazine-2,4-diamine (atrazine-desethyl)

33. G 30033

34. Deethylatratone

35. 2-amino-4-chloro-6-(isopropylamino)-1,3,5-triazine

36. N-deethylatrazine

37. Atrazine M (des-ethyl)

38. Atrazine-desethyl Solution

39. Deethylatrazine, 4-

40. Dsstox_cid_17494

41. Dsstox_rid_79322

42. Dsstox_gsid_37494

43. 2-amino-4-(isopropylamino)-6-chloro-1,3,5-triazine

44. Schembl1425222

45. Chembl3184909

46. Desethyl Atrazine [hsdb]

47. Dtxsid5037494

48. Zinc896284

49. Tox21_301071

50. Atrazine-desethyl, Analytical Standard

51. Akos004119348

52. Sb73302

53. Ncgc00163770-01

54. Ncgc00163770-02

55. Ncgc00163770-03

56. Ncgc00163770-04

57. Ncgc00163770-05

58. Ncgc00254972-01

59. Cas-6190-65-4

60. Db-082361

61. Atrazine-desethyl 100 Microg/ml In Methanol

62. Cs-0454252

63. Ft-0661868

64. Atrazine-desethyl 10 Microg/ml In Acetonitrile

65. Atrazine-desethyl 100 Microg/ml In Cyclohexane

66. C06559

67. Atrazine-desethyl 100 Microg/ml In Acetonitrile

68. G-30033

69. 2-amino-4-chloro-6-isopropylamino-1,3,5-triazine

70. 2-chloro-4-amino-6-isopropylamino-1,3,5-triazine

71. 2-amino-4-chloro-6-isopropylamino-s-triazine

72. 6-amino-2-chloro-4-isopropylamino-s-triazine

73. Atrazine-desethyl, Pestanal(r), Analytical Standard

74. Q22330060

75. 2-isopropylamino-4-amino-6-chloro-1,3,5-triazine

76. 6-chloro-2-n-(propan-2-yl)-1,3,5-triazine-2,4-diamine

77. 6-chloro-n-(1-methylethyl)-1,3,5-triazine-2,4-diamine, 9ci

78. 1,3,5-triazine-2,4-diamine, 6-chloro-n2-(1-methylethyl)-

79. Atrazine-desethyl Solution, 100 Mug/ml In Methanol, Pestanal(r), Analytical Standard

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀ClN₅
Molecular Weight	187.63 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	187.0624730 g/mol
Monoisotopic Mass	187.0624730 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	142
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 Absorption, Distribution and Excretion

... The atrazine (ATZ) concentrations in urine samples of the workers collected from an atrazine plant were determined by /a gas chromatograph-electron capture detector/ method /for detecting ATZ and its metabolites (deethylatrazine (DEA), deisopropylatrazine (DIA), deethyldeisopropylatrazine (DEDIA)) in human urine/. The concentration ranges were 0.003 -0.301 mg/L for DEDIA, 0.005 -0.011 mg/L for DEA, 0.006 -0.276 mg/L for DIA, and 0.005 -0.012 mg/L for ATZ.

PMID:18161334 Xu R et al; Se Pu. 25 (5): 758-61 (2007)

... After atrazine ingestion, the urine and carcass of treated animals /contained/ atrazine and its metabolites, indicating that atrazine was absorbed through the GI tract. /Atrazine & metabolites/

USEPA; Health and Environmental Effects Profile for Atrazine p.22 (1984) ECAO-CIN-P098

4.2 Metabolism/Metabolites

Deethylatrazine (desethyl atrazine) is a metabolite of atrazine.

PMID:512229 ERICKSON MD ET AL; J AGRIC FOOD CHEM 27 (4): 743-6 (1979)

Three species of Pseudomonas capable of utilizing atrazine as a sole source of carbon were isolated by enrichment from soil with a long history of atrazine application. Atrazine was metabolized via N-dealkylation with preferential formation of deisopropylatrazine over deethylatrazine. Two of the species were able to carry out the following incubation in glucose-supplemented mineral salts medium.

Behki RM and Khan Su; J Agric Food Chem 34 (4): 748-9 (1986)

Deethylatrazine is primarily a mammalian metabolite but can be produced in plants and bacteria. Dealkylation of the ethyl group from the 4 position of the triazine ring yields deethylatrazine.

USEPA; Revised Toxicology Chapter; Interim Reregistration Eligibility Decision (IRED) for Atrazine (1912-24-9). Available from, as of Nov 20, 2003: https://www.epa.gov/oppsrrd1/reregistration/atrazine/

Manganese enhanced atrazine transformation by the fungus Pleurotus pulmonarius when added to a liquid culture medium at concentration of up to 300 uM. Both N-dealkylated and propylhydroxylated metabolites accumulated in the culture medium, with the former accumulating to a greater extent than did the latter. Lipid peroxidation, oxygenase and peroxidase activities, and the cytochrome P-450 concentration increased. In addition, an increase in the spectral interactions between atrazine and components in the cell extract was observed. Antioxidants, mainly nordihydroguaiaretic acid, which inhibits lipoxygenase, peroxidase, and P-450 activities, and piperonyl butoxide, which inhibits P-450 activity, inhibited atrazine transformation by the mycelium. It is suggested that the stimulation of oxidative activity by manganese might be responsible for increasing the biotransformation of atrazine and for nonspecific transformations of other xenobiotic compounds.

PMID:8967773 Full text: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC168164 Masaphy S et al; Applied and Environmental Microbiology 62 (1): 3587-3593 (1996)