6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine (BioDeep_00000001537)

 

Secondary id: BioDeep_00001867767

human metabolite Industrial Pollutants Volatile Flavor Compounds


代谢物信息卡片


6-chloro-N-(1-Methylethyl)-1,3,5-triazine-2,4-diamine, 9ci

化学式: C6H10ClN5 (187.06246900000002)
中文名称: 二丁基阿特拉津
谱图信息: 最多检出来源 Viridiplantae(plant) 0.16%

分子结构信息

SMILES: c1(nc(nc(n1)Cl)N)NC(C)C
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)

描述信息

CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7123; ORIGINAL_PRECURSOR_SCAN_NO 7121
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7114; ORIGINAL_PRECURSOR_SCAN_NO 7112
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7136; ORIGINAL_PRECURSOR_SCAN_NO 7132
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7139; ORIGINAL_PRECURSOR_SCAN_NO 7137
CONFIDENCE standard compound; INTERNAL_ID 1296; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7129; ORIGINAL_PRECURSOR_SCAN_NO 7127
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine is a major soil metabolite of Atrazine DKW85-F. Environmental pollutant of soil and water.
Major soil metabolite of Atrazine DKW85-F. Environmental pollutant of soil and water.
CONFIDENCE standard compound; EAWAG_UCHEM_ID 309
CONFIDENCE standard compound; INTERNAL_ID 4025
INTERNAL_ID 3016; CONFIDENCE standard compound
CONFIDENCE standard compound; INTERNAL_ID 8408
CONFIDENCE standard compound; INTERNAL_ID 3016
CONFIDENCE standard compound; INTERNAL_ID 2537

同义名列表

27 个代谢物同义名

6-chloro-N-(1-Methylethyl)-1,3,5-triazine-2,4-diamine, 9ci; 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 6-chloro-N2-(propan-2-yl)-1,3,5-triazine-2,4-diamine; 6-chloro-N-(Propan-2-yl)-1,3,5-triazine-2,4-diamine; 2-amino-4-chloro-6-(isopropylamino)-1,3,5-Triazine; 2-amino-4-chloro-6-isopropylamino-1,3,5-Triazine; 6-Chloro-N-isopropyl-1,3,5-triazine-2,4-diamine; 2-Chloro-4-amino-6-(isopropylamino)-S-triazine; 2-Amino-4-chloro-6-(isopropylamino)-S-triazine; 2-chloro-4-isopropylamino-6-amino-S-Triazine; 2-amino-4-isopropylamino-6-chloro-S-Triazine; 2-chloro-4-amino-6-isopropylamino-S-Triazine; Atrazine m (des-ethyl); Desisopropyl propazine; Des-ethyl atrazine; 4-Deethylatrazine; Desethyl atrazine; Desethyl-atrazine; Atrazine-desethyl; Atrazine desethyl; Desethylatrazine; Deethylatrazine; Deethylatrazin; Deethyatrazine; 2-CIAT; CIAT; Deethylatrazine



数据库引用编号

50 个数据库交叉引用编号

分类词条

相关代谢途径

Reactome(0)

BioCyc(1)

PlantCyc(0)

代谢反应

1 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(1)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

2 个相关的物种来源信息

在这里通过桑基图来展示出与当前的这个代谢物在我们的BioDeep知识库中具有相关联信息的其他代谢物。在这里进行关联的信息来源主要有：

  • PubMed: 来源于PubMed文献库中的文献信息，我们通过自然语言数据挖掘得到的在同一篇文献中被同时提及的相关代谢物列表，这个列表按照代谢物同时出现的文献数量降序排序，取前10个代谢物作为相关研究中关联性很高的代谢物集合展示在桑基图中。
  • NCBI Taxonomy: 通过文献数据挖掘，得到的代谢物物种来源信息关联。这个关联信息同样按照出现的次数降序排序，取前10个代谢物作为高关联度的代谢物集合展示在桑吉图上。
  • Chemical Taxonomy: 在物质分类上处于同一个分类集合中的其他代谢物
  • Chemical Reaction: 在化学反应过程中，存在为当前代谢物相关联的生化反应过程中的反应底物或者反应产物的关联代谢物信息。

点击图上的相关代谢物的名称，可以跳转到相关代谢物的信息页面。



文献列表

  • Atlasi Daneshvar, Khadija Aboulfadl, Liza Viglino, Romain Broséus, Sébastien Sauvé, Anne-Sophie Madoux-Humery, Gesa A Weyhenmeyer, Michèle Prévost. Evaluating pharmaceuticals and caffeine as indicators of fecal contamination in drinking water sources of the Greater Montreal region. Chemosphere. 2012 Jun; 88(1):131-9. doi: 10.1016/j.chemosphere.2012.03.016. [PMID: 22475153]
  • Zisis Vryzas, Emmanuel Nikolaos Papadakis, E Papadopoulou-Mourkidou. Leaching of Br-, metolachlor, alachlor, atrazine, deethylatrazine and deisopropylatrazine in clayey vadoze zone: a field scale experiment in north-east Greece. Water research. 2012 Apr; 46(6):1979-89. doi: 10.1016/j.watres.2012.01.021. [PMID: 22325931]
  • Cécile Chevrier, Gwendolina Limon, Christine Monfort, Florence Rouget, Ronan Garlantézec, Claire Petit, Gaël Durand, Sylvaine Cordier. Urinary biomarkers of prenatal atrazine exposure and adverse birth outcomes in the PELAGIE birth cohort. Environmental health perspectives. 2011 Jul; 119(7):1034-41. doi: 10.1289/ehp.1002775. [PMID: 21367690]
  • Zhoumeng Lin, Jeffrey W Fisher, Matthew K Ross, Nikolay M Filipov. A physiologically based pharmacokinetic model for atrazine and its main metabolites in the adult male C57BL/6 mouse. Toxicology and applied pharmacology. 2011 Feb; 251(1):16-31. doi: 10.1016/j.taap.2010.11.009. [PMID: 21094656]
  • Marina Kuster, Silvia Díaz-Cruz, Mònica Rosell, Miren López de Alda, Damià Barceló. Fate of selected pesticides, estrogens, progestogens and volatile organic compounds during artificial aquifer recharge using surface waters. Chemosphere. 2010 May; 79(8):880-6. doi: 10.1016/j.chemosphere.2010.02.026. [PMID: 20226495]
  • Parinya Panuwet, Paula A Restrepo, Melina Magsumbol, Kyung Y Jung, M Angela Montesano, Larry L Needham, Dana Boyd Barr. An improved high-performance liquid chromatography-tandem mass spectrometric method to measure atrazine and its metabolites in human urine. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. 2010 Apr; 878(13-14):957-62. doi: 10.1016/j.jchromb.2010.02.025. [PMID: 20299293]
  • Susan C Laws, Michelle Hotchkiss, Janet Ferrell, Saro Jayaraman, Lesley Mills, Walker Modic, Nicole Tinfo, Melanie Fraites, Tammy Stoker, Ralph Cooper. Chlorotriazine herbicides and metabolites activate an ACTH-dependent release of corticosterone in male Wistar rats. Toxicological sciences : an official journal of the Society of Toxicology. 2009 Nov; 112(1):78-87. doi: 10.1093/toxsci/kfp190. [PMID: 19690231]
  • David A Alvarez, Walter L Cranor, Stephanie D Perkins, Vickie L Schroeder, Luke R Iwanowicz, Randal C Clark, Christopher P Guy, Alfred E Pinkney, Vicki S Blazer, John E Mullican. Reproductive health of bass in the Potomac, U.S.A., drainage: part 2. Seasonal occurrence of persistent and emerging organic contaminants. Environmental toxicology and chemistry. 2009 May; 28(5):1084-95. doi: 10.1897/08-417.1. [PMID: 19108592]
  • Francisco J Lara, Fréderic Lynen, Pat Sandra, Ana M García-Campaña, Fermín Alés-Barrero. Evaluation of a molecularly imprinted polymer as in-line concentrator in capillary electrophoresis. Electrophoresis. 2008 Sep; 29(18):3834-41. doi: 10.1002/elps.200700889. [PMID: 18850651]
  • Parinya Panuwet, Johnny V Nguyen, Peter Kuklenyik, Simeon O Udunka, Larry L Needham, Dana B Barr. Quantification of atrazine and its metabolites in urine by on-line solid-phase extraction-high-performance liquid chromatography-tandem mass spectrometry. Analytical and bioanalytical chemistry. 2008 Jul; 391(5):1931-9. doi: 10.1007/s00216-008-2102-0. [PMID: 18454284]
  • Jenny R Lenkowski, J Michael Reed, Lisa Deininger, Kelly A McLaughlin. Perturbation of organogenesis by the herbicide atrazine in the amphibian Xenopus laevis. Environmental health perspectives. 2008 Feb; 116(2):223-30. doi: 10.1289/ehp.10742. [PMID: 18288322]
  • Tami S McMullin, William H Hanneman, Brian K Cranmer, John D Tessari, Melvin E Andersen. Oral absorption and oxidative metabolism of atrazine in rats evaluated by physiological modeling approaches. Toxicology. 2007 Oct; 240(1-2):1-14. doi: 10.1016/j.tox.2007.05.031. [PMID: 17767989]
  • Dana B Barr, Parinya Panuwet, Johnny V Nguyen, Simeon Udunka, Larry L Needham. Assessing exposure to atrazine and its metabolites using biomonitoring. Environmental health perspectives. 2007 Oct; 115(10):1474-8. doi: 10.1289/ehp.10141. [PMID: 17938738]
  • Renji Xu, Fusheng Wei, Yonghua Wang, Wei Hu, Xinqiang Ye, Guowang Xu. [Determination of atrazine and its metabolites in human urines using gas chromatography]. Se pu = Chinese journal of chromatography. 2007 Sep; 25(5):758-61. doi: . [PMID: 18161334]
  • Keri L Henderson, Jason B Belden, Joel R Coats. Fate of atrazine in a grassed phytoremediation system. Environmental toxicology and chemistry. 2007 Sep; 26(9):1836-42. doi: 10.1897/06-493r.1. [PMID: 17702540]
  • Honglin Huang, Shuzhen Zhang, Xiao-quan Shan, Bao-Dong Chen, Yong-Guan Zhu, J Nigel B Bell. Effect of arbuscular mycorrhizal fungus (Glomus caledonium) on the accumulation and metabolism of atrazine in maize (Zea mays L.) and atrazine dissipation in soil. Environmental pollution (Barking, Essex : 1987). 2007 Mar; 146(2):452-7. doi: 10.1016/j.envpol.2006.07.001. [PMID: 16935399]
  • Melissa J Perry, Anne Marbella, Peter M Layde. Nonpersistent pesticide exposure self-report versus biomonitoring in farm pesticide applicators. Annals of epidemiology. 2006 Sep; 16(9):701-7. doi: 10.1016/j.annepidem.2005.12.004. [PMID: 16616517]
  • K Wenger, L Bigler, M J-F Suter, R Schönenberger, S K Gupta, R Schulin. Effect of corn root exudates on the degradation of atrazine and its chlorinated metabolites in soils. Journal of environmental quality. 2005 Nov; 34(6):2187-96. doi: 10.2134/jeq2004.0409. [PMID: 16275720]
  • Ramadan A Abuknesha, Hannah M T Griffith. Generation of antiserum to Irgarol 1051 and development of a sensitive enzyme immunoassay using a new heterologous hapten derivative. Analytical and bioanalytical chemistry. 2005 Jan; 381(1):233-43. doi: 10.1007/s00216-004-2851-3. [PMID: 15614500]
  • Markus Hecker, John P Giesy, Paul D Jones, Alarik M Jooste, James A Carr, Keith R Solomon, Ernest E Smith, Glen Van der Kraak, Ronald J Kendall, Louis Du Preez. Plasma sex steroid concentrations and gonadal aromatase activities in African clawed frogs (Xenopus laevis) from South Africa. Environmental toxicology and chemistry. 2004 Aug; 23(8):1996-2007. doi: 10.1897/03-450. [PMID: 15352490]
  • Tuan Mai Anh, Sergei V Dzyadevych, Minh Chau Van, Nicole Jaffrezic Renault, Chien Nguyen Duc, Jean-Marc Chovelon. Conductometric tyrosinase biosensor for the detection of diuron, atrazine and its main metabolites. Talanta. 2004 May; 63(2):365-70. doi: 10.1016/j.talanta.2003.11.008. [PMID: 18969441]
  • Jin Ren, Ke Jiang, Xiaobai Xu. [Extraction of atrazine and its degradation products in soil and determination by high performance liquid chromatography-mass spectrometry]. Se pu = Chinese journal of chromatography. 2004 Mar; 22(2):147-50. doi: ". [PMID: 15712874]
  • Tammy E Stoker, D L Guidici, S C Laws, R L Cooper. The effects of atrazine metabolites on puberty and thyroid function in the male Wistar rat. Toxicological sciences : an official journal of the Society of Toxicology. 2002 Jun; 67(2):198-206. doi: 10.1093/toxsci/67.2.198. [PMID: 12011479]
  • I Nagy, F Compernolle, K Ghys, J Vanderleyden, R De Mot. A single cytochrome P-450 system is involved in degradation of the herbicides EPTC (S-ethyl dipropylthiocarbamate) and atrazine by Rhodococcus sp. strain NI86/21. Applied and environmental microbiology. 1995 May; 61(5):2056-60. doi: 10.1128/aem.61.5.2056-2060.1995. [PMID: 7646049]