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MedKoo Cat#: 112152 | Name: Atrazine Mercapturate
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

Atrazine mercapturate has been reported to cause cancer in certain laboratory animals, have diverse effects on the reproductive system in animals and humans, and disrupt the normal function of the endocrine system. Atrazine has become one of the most popular applied triazine herbicides in the world due to its high herbicidal efficiency and low price.

Chemical Structure

Atrazine Mercapturate
Atrazine Mercapturate
CAS#138722-96-0

Theoretical Analysis

MedKoo Cat#: 112152

Name: Atrazine Mercapturate

CAS#: 138722-96-0

Chemical Formula: C13H22N6O3S

Exact Mass: 342.1474

Molecular Weight: 342.42

Elemental Analysis: C, 45.60; H, 6.48; N, 24.54; O, 14.02; S, 9.36

Price and Availability

Size Price Availability Quantity
5mg USD 700.00 2 Weeks
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Related CAS #
No Data
Synonym
Atrazine Mercapturate; ATR Mercapturate
IUPAC/Chemical Name
N-acetyl-S-(4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl)-L-cysteine
InChi Key
JYBXBVCDDNBLJW-VIFPVBQESA-N
InChi Code
InChI=1S/C13H22N6O3S/c1-5-14-11-17-12(15-7(2)3)19-13(18-11)23-6-9(10(21)22)16-8(4)20/h7,9H,5-6H2,1-4H3,(H,16,20)(H,21,22)(H2,14,15,17,18,19)/t9-/m0/s1
SMILES Code
CCNC1=NC(NC(C)C)=NC(SC[C@@H](C(O)=O)NC(C)=O)=N1
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 342.42 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Mendaš G, Vuletić M, Galić N, Drevenkar V. Urinary metabolites as biomarkers of human exposure to atrazine: atrazine mercapturate in agricultural workers. Toxicol Lett. 2012 Apr 25;210(2):174-81. doi: 10.1016/j.toxlet.2011.11.023. Epub 2011 Nov 30. PMID: 22155356. 2: Koivunen ME, Dettmer K, Vermeulen R, Bakke B, Gee SJ, Hammock BD. Improved methods for urinary atrazine mercapturate analysis--assessment of an enzyme- linked immunosorbent assay (ELISA) and a novel liquid chromatography-mass spectrometry (LC-MS) method utilizing online solid phase extraction (SPE). Anal Chim Acta. 2006 Jul 21;572(2):180-9. doi: 10.1016/j.aca.2006.05.037. Epub 2006 May 16. PMID: 17723476. 3: Ross MK, Filipov NM. Determination of atrazine and its metabolites in mouse urine and plasma by LC-MS analysis. Anal Biochem. 2006 Apr 15;351(2):161-73. doi: 10.1016/j.ab.2006.01.050. Epub 2006 Feb 20. PMID: 16527233. 4: Namulanda G, Taylor E, Maisonet M, Boyd Barr D, Flanders WD, Olson D, Qualters JR, Vena J, Northstone K, Naeher L. In utero exposure to atrazine analytes and early menarche in the Avon Longitudinal Study of Parents and Children Cohort. Environ Res. 2017 Jul;156:420-425. doi: 10.1016/j.envres.2017.04.004. Epub 2017 Apr 12. PMID: 28410519; PMCID: PMC5679269. 5: Panuwet P, Nguyen JV, Kuklenyik P, Udunka SO, Needham LL, Barr DB. Quantification of atrazine and its metabolites in urine by on-line solid-phase extraction-high-performance liquid chromatography-tandem mass spectrometry. Anal Bioanal Chem. 2008 Jul;391(5):1931-9. doi: 10.1007/s00216-008-2102-0. Epub 2008 May 3. PMID: 18454284. 6: Perry M, Christiani D, Dagenhart D, Tortorelli J, Singzoni B. Urinary biomarkers of atrazine exposure among farm pesticide applicators. Ann Epidemiol. 2000 Oct 1;10(7):479. doi: 10.1016/s1047-2797(00)00150-2. PMID: 11018424. 7: Nguyen JV, Olsson AO, Bravo R, Needham LL, Barr DB. Quantification of atrazine, phenylurea, and sulfonylurea herbicide metabolites in urine by high- performance liquid chromatography-tandem mass spectrometry. J Anal Toxicol. 2007 May;31(4):181-6. doi: 10.1093/jat/31.4.181. PMID: 17555640. 8: Bakke B, De Roos AJ, Barr DB, Stewart PA, Blair A, Freeman LB, Lynch CF, Allen RH, Alavanja MC, Vermeulen R. Exposure to atrazine and selected non- persistent pesticides among corn farmers during a growing season. J Expo Sci Environ Epidemiol. 2009 Sep;19(6):544-54. doi: 10.1038/jes.2008.53. Epub 2008 Dec 3. PMID: 19052531; PMCID: PMC3048843. 9: Chevrier C, Limon G, Monfort C, Rouget F, Garlantézec R, Petit C, Durand G, Cordier S. Urinary biomarkers of prenatal atrazine exposure and adverse birth outcomes in the PELAGIE birth cohort. Environ Health Perspect. 2011 Jul;119(7):1034-41. doi: 10.1289/ehp.1002775. Epub 2011 Mar 2. PMID: 21367690; PMCID: PMC3222984. 10: Lerro CC, Beane Freeman LE, Portengen L, Kang D, Lee K, Blair A, Lynch CF, Bakke B, De Roos AJ, Vermeulen RC. A longitudinal study of atrazine and 2,4-D exposure and oxidative stress markers among iowa corn farmers. Environ Mol Mutagen. 2017 Jan;58(1):30-38. doi: 10.1002/em.22069. PMID: 28116766; PMCID: PMC5763550. 11: Curwin BD, Hein MJ, Barr DB, Striley C. Comparison of immunoassay and HPLC- MS/MS used to measure urinary metabolites of atrazine, metolachlor, and chlorpyrifos from farmers and non-farmers in Iowa. J Expo Sci Environ Epidemiol. 2010 Mar;20(2):205-12. doi: 10.1038/jes.2009.15. Epub 2009 Mar 11. PMID: 19277069. 12: Panuwet P, Restrepo PA, Magsumbol M, Jung KY, Montesano MA, Needham LL, Barr DB. An improved high-performance liquid chromatography-tandem mass spectrometric method to measure atrazine and its metabolites in human urine. J Chromatogr B Analyt Technol Biomed Life Sci. 2010 Apr 15;878(13-14):957-62. doi: 10.1016/j.jchromb.2010.02.025. Epub 2010 Mar 1. PMID: 20299293. 13: Jaeger LL, Jones AD, Hammock BD. Development of an enzyme-linked immunosorbent assay for atrazine mercapturic acid in human urine. Chem Res Toxicol. 1998 Apr;11(4):342-52. doi: 10.1021/tx9701844. PMID: 9548805. 14: Curwin BD, Hein MJ, Sanderson WT, Barr DB, Heederik D, Reynolds SJ, Ward EM, Alavanja MC. Urinary and hand wipe pesticide levels among farmers and nonfarmers in Iowa. J Expo Anal Environ Epidemiol. 2005 Nov;15(6):500-8. doi: 10.1038/sj.jea.7500428. PMID: 15841098. 15: MacIntosh DL, Needham LL, Hammerstrom KA, Ryan PB. A longitudinal investigation of selected pesticide metabolites in urine. J Expo Anal Environ Epidemiol. 1999 Sep-Oct;9(5):494-501. doi: 10.1038/sj.jea.7500045. PMID: 10554151. 16: Hu YA, Barr DB, Akland G, Melnyk L, Needham L, Pellizzari ED, Raymer JH, Roberds JM. Collecting urine samples from young children using cotton gauze for pesticide studies. J Expo Anal Environ Epidemiol. 2000 Nov-Dec;10(6 Pt 2):703-9. doi: 10.1038/sj.jea.7500134. PMID: 11138662. 17: Norrgran J, Bravo R, Bishop AM, Restrepo P, Whitehead RD, Needham LL, Barr DB. Quantification of six herbicide metabolites in human urine. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Jan 18;830(2):185-95. doi: 10.1016/j.jchromb.2005.10.041. Epub 2005 Nov 16. PMID: 16297668. 18: Nichkova M, Dosev D, Davies AE, Gee SJ, Kennedy IM, Hammock BD. Quantum Dots as Reporters in Multiplexed Immunoassays for Biomarkers of Exposure to Agrochemicals. Anal Lett. 2007 Jan;40(7):1423-1433. doi: 10.1080/00032710701327088. PMID: 19079795; PMCID: PMC2600528.