2,4,5-Trichlorphenol (BioDeep_00000002875)

代谢物信息卡片

2,4,5-TRICHLOROPHENOL

化学式: C6H3Cl3O (195.9249478)
中文名称: 2,4,5-三氯苯酚
谱图信息: 最多检出来源 Macaca mulatta(otcml) 20.86%

分子结构信息

SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)O
InChI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

描述信息

CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5177; ORIGINAL_PRECURSOR_SCAN_NO 5173
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5143
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5144; ORIGINAL_PRECURSOR_SCAN_NO 5142
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5132; ORIGINAL_PRECURSOR_SCAN_NO 5129
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5120; ORIGINAL_PRECURSOR_SCAN_NO 5119
CONFIDENCE standard compound; INTERNAL_ID 1107; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5105; ORIGINAL_PRECURSOR_SCAN_NO 5103
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5185; ORIGINAL_PRECURSOR_SCAN_NO 5183
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5186; ORIGINAL_PRECURSOR_SCAN_NO 5184
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5196; ORIGINAL_PRECURSOR_SCAN_NO 5194
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5145; ORIGINAL_PRECURSOR_SCAN_NO 5143
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5158; ORIGINAL_PRECURSOR_SCAN_NO 5157
CONFIDENCE standard compound; INTERNAL_ID 677; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5190; ORIGINAL_PRECURSOR_SCAN_NO 5188
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8166

同义名列表

4 个代谢物同义名

2,4,5-TRICHLOROPHENOL; 2,4,5-Trichlorphenol; 2,4,5-Trichlorophenol; 2,4,5-Trichlorophenol

数据库引用编号

25 个数据库交叉引用编号

ChEBI: CHEBI:28520
KEGG: C07101
PubChem: 7271
Metlin: METLIN66586
ChEMBL: CHEMBL109095
CAS: 95-95-4
MoNA: LU067752
MoNA: LU110755
MoNA: LU110753
MoNA: LU067751
MoNA: LU067756
MoNA: LU067753
MoNA: LU110752
MoNA: LU067755
MoNA: SM816651
MoNA: LU067754
MoNA: LU110751
MoNA: LU110756
MoNA: LU110754
PMhub: MS000006750
PubChem: 9312
PDB-CCD: TC7
3DMET: B01068
NIKKAJI: J3.574B
KNApSAcK: 28520

分类词条

苯环型化合物

代谢反应

0 个相关的代谢反应过程信息。

Reactome(0)

BioCyc(0)

WikiPathways(0)

Plant Reactome(0)

INOH(0)

PlantCyc(0)

COVID-19 Disease Map(0)

PathBank(0)

PharmGKB(0)

0 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

Tobie D Lee, Olivia W Lee, Kyle R Brimacombe, Lu Chen, Rajarshi Guha, Sabrina Lusvarghi, Bethilehem G Tebase, Carleen Klumpp-Thomas, Robert W Robey, Suresh V Ambudkar, Min Shen, Michael M Gottesman, Matthew D Hall. A High-Throughput Screen of a Library of Therapeutics Identifies Cytotoxic Substrates of P-glycoprotein. Molecular pharmacology. 2019 11; 96(5):629-640. doi: 10.1124/mol.119.115964. [PMID: 31515284]
Ulla Nordström Joensen, Niels Jørgensen, Jacob P Thyssen, Pal Bela Szecsi, Steen Stender, Jørgen Holm Petersen, Anna-Maria Andersson, Hanne Frederiksen. Urinary excretion of phenols, parabens and benzophenones in young men: Associations to reproductive hormones and semen quality are modified by mutations in the Filaggrin gene. Environment international. 2018 12; 121(Pt 1):365-374. doi: 10.1016/j.envint.2018.09.020. [PMID: 30245359]
Kisok Kim, Hyejin Park, Jin Heon Lee. Urinary concentrations of trichlorophenols in the Korean adult population: results of the National Human Biomonitoring Survey 2009. Environmental science and pollution research international. 2014 Feb; 21(4):2479-85. doi: 10.1007/s11356-013-2180-1. [PMID: 24078273]
Yufeng Qin, Minjian Chen, Wei Wu, Bin Xu, Rong Tang, Xiaojiao Chen, Guizhen Du, Chuncheng Lu, John D Meeker, Zuomin Zhou, Yankai Xia, Xinru Wang. Interactions between urinary 4-tert-octylphenol levels and metabolism enzyme gene variants on idiopathic male infertility. PloS one. 2013; 8(3):e59398. doi: 10.1371/journal.pone.0059398. [PMID: 23555028]
Minjian Chen, Pengfei Zhu, Bin Xu, Rencheng Zhao, Shanlei Qiao, Xiaojiao Chen, Rong Tang, Di Wu, Ling Song, Shoulin Wang, Yankai Xia, Xinru Wang. Determination of nine environmental phenols in urine by ultra-high-performance liquid chromatography-tandem mass spectrometry. Journal of analytical toxicology. 2012 Nov; 36(9):608-15. doi: 10.1093/jat/bks072. [PMID: 22989423]
Julita Stadnicka, Kristin Schirmer, Roman Ashauer. Predicting concentrations of organic chemicals in fish by using toxicokinetic models. Environmental science & technology. 2012 Mar; 46(6):3273-80. doi: 10.1021/es2043728. [PMID: 22324398]
Fatemeh Saberi Hosnijeh, Daisy Boers, Lützen Portengen, H Bas Bueno-de-Mesquita, Dick Heederik, Roel Vermeulen. Plasma Cytokine Concentrations in Workers Exposed to 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD). Frontiers in oncology. 2012; 2(?):37. doi: 10.3389/fonc.2012.00037. [PMID: 22655272]
Darol E Dodd, Linda J Pluta, Mark A Sochaski, Deborah A Banas, Russell S Thomas. Subchronic hepatotoxicity evaluation of 2,3,4,6-tetrachlorophenol in sprague dawley rats. Journal of toxicology. 2012; 2012(?):376246. doi: 10.1155/2012/376246. [PMID: 22666246]
Marcella Warner, Paolo Mocarelli, Steven Samuels, Larry Needham, Paolo Brambilla, Brenda Eskenazi. Dioxin exposure and cancer risk in the Seveso Women's Health Study. Environmental health perspectives. 2011 Dec; 119(12):1700-5. doi: 10.1289/ehp.1103720. [PMID: 21810551]
Dawn Hall, Kyung Hee Kim, Vincenzo De Luca. Molecular cloning and biochemical characterization of three Concord grape (Vitis labrusca) flavonol 7-O-glucosyltransferases. Planta. 2011 Dec; 234(6):1201-14. doi: 10.1007/s00425-011-1474-0. [PMID: 21755362]
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Roman Ashauer, Ivo Caravatti, Anita Hintermeister, Beate I Escher. Bioaccumulation kinetics of organic xenobiotic pollutants in the freshwater invertebrate Gammarus pulex modeled with prediction intervals. Environmental toxicology and chemistry. 2010 Jul; 29(7):1625-36. doi: 10.1002/etc.175. [PMID: 20821614]
Rosemary Castorina, Asa Bradman, Laura Fenster, Dana Boyd Barr, Roberto Bravo, Michelle G Vedar, Martha E Harnly, Thomas E McKone, Ellen A Eisen, Brenda Eskenazi. Comparison of current-use pesticide and other toxicant urinary metabolite levels among pregnant women in the CHAMACOS cohort and NHANES. Environmental health perspectives. 2010 Jun; 118(6):856-63. doi: 10.1289/ehp.0901568. [PMID: 20129873]
Yuancai Chen, Che-Jen Lin, Shiyu Fu, Huaiyu Zhan. Effect of oxygen availability on the removal efficiency and sludge characteristics during pentachlorophenol (PCP) biodegradation in a coupled granular sludge system. Water science and technology : a journal of the International Association on Water Pollution Research. 2010; 61(7):1885-93. doi: 10.2166/wst.2010.265. [PMID: 20371948]
James J Collins, Michael Wilken, David McBride, Noel F Humphry, Peter Herbison, Carol J Burns, Kenneth Bodner. Serum concentrations of chlorinated dibenzo-p-dioxins and dibenzofurans among former New Zealand trichlorophenol workers. Chemosphere. 2009 Sep; 76(11):1550-6. doi: 10.1016/j.chemosphere.2009.05.037. [PMID: 19559461]
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David H Garabrant, Alfred Franzblau, James Lepkowski, Brenda W Gillespie, Peter Adriaens, Avery Demond, Barbara Ward, Kathy Ladronka, Elizabeth Hedgeman, Kristine Knutson, Lynn Zwica, Kristen Olson, Timothy Towey, Qixuan Chen, Biling Hong. The University of Michigan Dioxin Exposure Study: methods for an environmental exposure study of polychlorinated dioxins, furans, and biphenyls. Environmental health perspectives. 2009 May; 117(5):803-10. doi: 10.1289/ehp.11777. [PMID: 19479025]
Montse Mari, Marta Schuhmacher, José L Domingo. Levels of metals and organic substances in workers at a hazardous waste incinerator: a follow-up study. International archives of occupational and environmental health. 2009 Mar; 82(4):519-28. doi: 10.1007/s00420-008-0350-0. [PMID: 18712406]
Lesa L Aylward, Julie E Goodman, Gail Charnley, Lorenz R Rhomberg. A margin-of-exposure approach to assessment of noncancer risks of dioxins based on human exposure and response data. Environmental health perspectives. 2008 Oct; 116(10):1344-51. doi: 10.1289/ehp.11514. [PMID: 18941576]
Sophie Pascal-Lorber, Sabrina Despoux, Estelle Rathahao, Cécile Canlet, Laurent Debrauwer, François Laurent. Metabolic fate of [14C] chlorophenols in radish (Raphanus sativus), lettuce (Lactuca sativa), and spinach (Spinacia oleracea). Journal of agricultural and food chemistry. 2008 Sep; 56(18):8461-9. doi: 10.1021/jf8016354. [PMID: 18763782]
Hirofumi Hirai, Yoshiyuki Kashima, Katsuma Hayashi, Tatsuki Sugiura, Kenji Yamagishi, Hirokazu Kawagishi, Tomoaki Nishida. Efficient expression of laccase gene from white-rot fungus Schizophyllum commune in a transgenic tobacco plant. FEMS microbiology letters. 2008 Sep; 286(1):130-5. doi: 10.1111/j.1574-6968.2008.01267.x. [PMID: 18625019]
Xiaoyun Ye, Lily J Tao, Larry L Needham, Antonia M Calafat. Automated on-line column-switching HPLC-MS/MS method for measuring environmental phenols and parabens in serum. Talanta. 2008 Aug; 76(4):865-71. doi: 10.1016/j.talanta.2008.04.034. [PMID: 18656671]
James J Collins, Kenneth Bodner, Salma Haidar, Michael Wilken, Carol J Burns, Les L Lamparski, Robert A Budinsky, Greg D Martin, Michael L Carson. Chlorinated dibenzo-p-dioxins, dibenzofurans, and biphenyl profiles of workers with trichlorophenol and pentachlorophenol exposures. Chemosphere. 2008 Aug; 73(1 Suppl):S284-9. doi: 10.1016/j.chemosphere.2007.12.034. [PMID: 18442847]
Carol J Burns, James J Collins, Robert A Budinsky, Kenneth Bodner, Michael Wilken, J Craig Rowlands, Greg D Martin, Michael L Carson. Factors related to dioxin and furan body levels among Michigan workers. Environmental research. 2008 Feb; 106(2):250-6. doi: 10.1016/j.envres.2007.10.010. [PMID: 18054905]
Paolo Mocarelli, Pier Mario Gerthoux, Donald G Patterson, Silvano Milani, Giuseppe Limonta, Maria Bertona, Stefano Signorini, Pierluigi Tramacere, Laura Colombo, Carla Crespi, Paolo Brambilla, Cecilia Sarto, Vittorio Carreri, Eric J Sampson, Wayman E Turner, Larry L Needham. Dioxin exposure, from infancy through puberty, produces endocrine disruption and affects human semen quality. Environmental health perspectives. 2008 Jan; 116(1):70-7. doi: 10.1289/ehp.10399. [PMID: 18197302]
James J Collins, Kenneth M Bodner, Michael Wilken, Salma Haidar, Carol J Burns, Robert A Budinsky, Greg D Martin, Michael L Carson, J Craig Rowlands. Serum concentrations of chlorinated dibenzo-p-dioxins and dibenzofurans among former Michigan trichlorophenol and pentachlorophenol workers. Journal of exposure science & environmental epidemiology. 2007 Sep; 17(6):541-8. doi: 10.1038/sj.jes.7500558. [PMID: 17426737]
Christian Landmann, Barbara Fink, Wilfried Schwab. FaGT2: a multifunctional enzyme from strawberry (Fragaria x ananassa) fruits involved in the metabolism of natural and xenobiotic compounds. Planta. 2007 Jul; 226(2):417-28. doi: 10.1007/s00425-007-0492-4. [PMID: 17323078]
Willem Dhooge, Nicolas van Larebeke, Gudrun Koppen, Vera Nelen, Greet Schoeters, Robert Vlietinck, Jean-Marc Kaufman, Frank Comhaire. Serum dioxin-like activity is associated with reproductive parameters in young men from the general Flemish population. Environmental health perspectives. 2006 Nov; 114(11):1670-6. doi: 10.1289/ehp.9224. [PMID: 17107851]
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Jacqueline Marie Tront, F Michael Saunders. Role of plant activity and contaminant speciation in aquatic plant assimilation of 2,4,5-trichlorophenol. Chemosphere. 2006 Jun; 64(3):400-7. doi: 10.1016/j.chemosphere.2005.12.025. [PMID: 16445963]
James J Collins, Robert A Budinsky, Carol J Burns, Les L Lamparski, Michael L Carson, Greg D Martin, Michael Wilken. Serum dioxin levels in former chlorophenol workers. Journal of exposure science & environmental epidemiology. 2006 Jan; 16(1):76-84. doi: 10.1038/sj.jea.7500439. [PMID: 16015278]
Richard A Fenske, Asa Bradman, Robin M Whyatt, Mary S Wolff, Dana B Barr. Lessons learned for the assessment of children's pesticide exposure: critical sampling and analytical issues for future studies. Environmental health perspectives. 2005 Oct; 113(10):1455-62. doi: 10.1289/ehp.7674. [PMID: 16203262]
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Roberto Bravo, Lisa M Caltabiano, Carolina Fernandez, Kimberly D Smith, Maribel Gallegos, Ralph D Whitehead, Gayanga Weerasekera, Paula Restrepo, Amanda M Bishop, José J Perez, Larry L Needham, Dana B Barr. Quantification of phenolic metabolites of environmental chemicals in human urine using gas chromatography-tandem mass spectrometry and isotope dilution quantification. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. 2005 Jun; 820(2):229-36. doi: 10.1016/j.jchromb.2005.03.012. [PMID: 15899376]
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