2-Methyl-4-isothiazolin-3-one (BioDeep_00000274709)

Volatile Flavor Compounds

代谢物信息卡片

2-Methyl-4-isothiazolin-3-one

化学式: C4H5NOS (115.009184)
中文名称: 2-甲基-4-异噻唑啉-3-酮(MIT), 2-甲基-4-异噻唑啉-3-酮
谱图信息: 最多检出来源 Viridiplantae(plant) 50%

分子结构信息

SMILES: CN1C(=O)C=CS1
InChI: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

描述信息

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
D000890 - Anti-Infective Agents
D004202 - Disinfectants
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2003; ORIGINAL_PRECURSOR_SCAN_NO 2001
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2004; ORIGINAL_PRECURSOR_SCAN_NO 2002
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2017; ORIGINAL_PRECURSOR_SCAN_NO 2015
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2008; ORIGINAL_PRECURSOR_SCAN_NO 2006
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2018; ORIGINAL_PRECURSOR_SCAN_NO 2017
CONFIDENCE standard compound; INTERNAL_ID 1228; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2015; ORIGINAL_PRECURSOR_SCAN_NO 2014

同义名列表

2 个代谢物同义名

2-Methyl-4-isothiazolin-3-one; 2-Methyl-4-isothiazolin-3-one

数据库引用编号

11 个数据库交叉引用编号

ChEBI: CHEBI:53620
PubChem: 39800
ChEMBL: CHEMBL1620780
CAS: 2682-20-4
MoNA: LU122806
MoNA: LU122805
MoNA: LU122804
MoNA: LU122803
MoNA: LU122802
MoNA: LU122801
PMhub: MS000006700

分类词条

有机杂环化合物

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

Marta Nowak-Lange, Katarzyna Niedziałkowska, Przemysław Bernat, Katarzyna Lisowska. In vitro study of the ecotoxicological risk of methylisothiazolinone and chloroxylenol towards soil bacteria. Scientific reports. 2022 11; 12(1):19068. doi: 10.1038/s41598-022-22981-9. [PMID: 36352006]
Duygu Aydin, Burcu Yuksel. Lessening the toxic effect of the methylisothiazolinone via vermicompost tea on Pisum sativum. Environmental science and pollution research international. 2022 Jul; 29(33):50443-50453. doi: 10.1007/s11356-022-19396-4. [PMID: 35233668]
Thomas Schettgen, J Bertram, T Kraus. New data on the metabolism of chloromethylisothiazolinone and methylisothiazolinone in human volunteers after oral dosage: excretion kinetics of a urinary mercapturic acid metabolite ('M-12'). Archives of toxicology. 2021 08; 95(8):2659-2665. doi: 10.1007/s00204-021-03100-5. [PMID: 34152453]
Thomas Schettgen, Jens Bertram, Till Weber, Thomas Kraus, Marike Kolossa-Gehring. Quantification of a mercapturate metabolite of the biocides methylisothiazolinone and chloromethylisothiazolinone ('M-12') in human urine using online-SPE-LC/MS/MS. Analytical methods : advancing methods and applications. 2021 04; 13(15):1847-1856. doi: 10.1039/d1ay00183c. [PMID: 33885679]
Fátima Tous-Romero, Pablo L Ortiz Romero, Javier Ortiz de Frutos. Usefulness of Patch Testing With Patient's Own Products in the Diagnosis of Allergic Contact Dermatitis. Dermatitis : contact, atopic, occupational, drug. 2021 Jan; 32(1):38-41. doi: 10.1097/der.0000000000000654. [PMID: 33449479]
Lauren Claire Hollins, Katherine Hallock, Max Disse, Christopher Chu, Rosemary Szollas, James Marks, Alexandra Flamm. Occupationally Induced Allergic Contact Dermatitis to Methylchloroisothiazolinone/Methylisothiazolinone Among Water Bottle Plant Workers. Dermatitis : contact, atopic, occupational, drug. 2020 Jul; 31(4):265-267. doi: 10.1097/der.0000000000000527. [PMID: 32049715]
Aline Murawski, Maria I H Schmied-Tobies, Enrico Rucic, Thomas Schettgen, Jens Bertram, André Conrad, Marike Kolossa-Gehring. The methylisothiazolinone and methylchloroisothiazolinone metabolite N-methylmalonamic acid (NMMA) in urine of children and adolescents in Germany - Human biomonitoring results of the German Environmental Survey 2014-2017 (GerES V). International journal of hygiene and environmental health. 2020 06; 227(?):113511. doi: 10.1016/j.ijheh.2020.113511. [PMID: 32174480]
Thomas Schettgen, Maria Rüther, Till Weber, Thomas Kraus, Marike Kolossa-Gehring. N-methylmalonamic acid (NMMA) as metabolite of methylisothiazolinone and methylchloroisothiazolinone in 24-h urine samples of the German Environmental Specimen Bank from 2000 to 2017 - exposure and time trends. Chemosphere. 2020 May; 246(?):125743. doi: 10.1016/j.chemosphere.2019.125743. [PMID: 31927365]
Han-Na Go, Seung-Hwa Lee, Hyun-Ju Cho, Jae-Rin Ahn, Mi-Jin Kang, So-Yeon Lee, Soo-Jong Hong. Effects of chloromethylisothiazolinone/methylisothiazolinone (CMIT/MIT) on Th2/Th17-related immune modulation in an atopic dermatitis mouse model. Scientific reports. 2020 03; 10(1):4099. doi: 10.1038/s41598-020-60966-8. [PMID: 32139713]
Farzad Alinaghi, Niels H Bennike, Alexander Egeberg, Jacob P Thyssen, Jeanne D Johansen. Prevalence of contact allergy in the general population: A systematic review and meta-analysis. Contact dermatitis. 2019 Feb; 80(2):77-85. doi: 10.1111/cod.13119. [PMID: 30370565]
Hyang Yeon Kim, Yong Jae Lee, Kyu-Bong Kim. Analytical method development of methylisothiazolinone, a preservative, in rat plasma using LC-MS/MS. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. 2018 Nov; 1100-1101(?):27-32. doi: 10.1016/j.jchromb.2018.09.018. [PMID: 30292056]
Eun-Jung Park, Sanghwa Kim, Jaerak Chang. Methylisothiazolinone may induce cell death and inflammatory response through DNA damage in human liver epithelium cells. Environmental toxicology. 2018 Feb; 33(2):156-166. doi: 10.1002/tox.22503. [PMID: 29110394]
T Schettgen, T Kraus. Urinary excretion kinetics of the metabolite N-methylmalonamic acid (NMMA) after oral dosage of chloromethylisothiazolinone and methylisothiazolinone in human volunteers. Archives of toxicology. 2017 Dec; 91(12):3835-3841. doi: 10.1007/s00204-017-2051-5. [PMID: 28929222]
Erol Capkin, Tuna Ozcelep, Sevki Kayis, Ilhan Altinok. Antimicrobial agents, triclosan, chloroxylenol, methylisothiazolinone and borax, used in cleaning had genotoxic and histopathologic effects on rainbow trout. Chemosphere. 2017 Sep; 182(?):720-729. doi: 10.1016/j.chemosphere.2017.05.093. [PMID: 28531838]
Kotryna Linauskienė, Laura Malinauskienė, Audra Blažienė. Time trends of contact allergy to the European baseline series in Lithuania. Contact dermatitis. 2017 Jun; 76(6):350-356. doi: 10.1111/cod.12726. [PMID: 27917496]
T Schettgen, J Bertram, T Kraus. Quantification of N-methylmalonamic acid in urine as metabolite of the biocides methylisothiazolinone and chloromethylisothiazolinone using gas chromatography-tandem mass spectrometry. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences. 2017 Feb; 1044-1045(?):185-193. doi: 10.1016/j.jchromb.2017.01.019. [PMID: 28119202]
Fien C Devos, Lore Pollaris, Sofie Van Den Broucke, Sven Seys, An Goossens, Benoit Nemery, Peter H M Hoet, Jeroen A J Vanoirbeek. Methylisothiazolinone: dermal and respiratory immune responses in mice. Toxicology letters. 2015 Jun; 235(3):179-88. doi: 10.1016/j.toxlet.2015.04.009. [PMID: 25907379]
Guillaume Pelletier, Victor E Valli, Marc Rigden, Raymond Poon. Effects of a 28-day oral exposure to a 5-chloro-2-methyl-4-isothiazolin-3-one and 2-methyl-4-isothiazolin-3-one biocide formulation in Sprague-Dawley rats. Drug and chemical toxicology. 2014 Apr; 37(2):149-55. doi: 10.3109/01480545.2013.834353. [PMID: 24111717]
Sanjay Ghosh. Airborne-contact dermatitis of non-plant origin: an overview. Indian journal of dermatology. 2011 Nov; 56(6):711-4. doi: 10.4103/0019-5154.91834. [PMID: 22345776]
Sanjeev Handa, Dipankar De, Rahul Mahajan. Airborne contact dermatitis - current perspectives in etiopathogenesis and management. Indian journal of dermatology. 2011 Nov; 56(6):700-6. doi: 10.4103/0019-5154.91832. [PMID: 22345774]
Jürgen Arning, Ralf Dringen, Maike Schmidt, Anette Thiessen, Stefan Stolte, Marianne Matzke, Ulrike Bottin-Weber, Birgit Caesar-Geertz, Bernd Jastorff, Johannes Ranke. Structure-activity relationships for the impact of selected isothiazol-3-one biocides on glutathione metabolism and glutathione reductase of the human liver cell line Hep G2. Toxicology. 2008 Apr; 246(2-3):203-12. doi: 10.1016/j.tox.2008.01.011. [PMID: 18313196]
Marléne Isaksson, Magnus Bruze, Birgitta Gruvberger. Cross-reactivity between methylchloroisothiazolinone/methylisothiazolinone, methylisothiazolinone, and other isothiazolinones in workers at a plant producing binders for paints and glues. Contact dermatitis. 2008 Jan; 58(1):60-2. doi: 10.1111/j.1600-0536.2007.01168.x. [PMID: 18154567]
Astrid Rafoth, Sabine Gabriel, Frank Sacher, Heinz-Jürgen Brauch. Analysis of isothiazolinones in environmental waters by gas chromatography-mass spectrometry. Journal of chromatography. A. 2007 Sep; 1164(1-2):74-81. doi: 10.1016/j.chroma.2007.07.040. [PMID: 17681349]
V Kujala, A Niinimäki. Occupational induction of hypersensitivity after an accidental exposure to chloromethylisothiazolinone and methylisothiazolinone (CMI/MI) in an industrial worker. Occupational medicine (Oxford, England). 1999 Jan; 49(1):51-3. doi: 10.1093/occmed/49.1.51. [PMID: 10451588]
B Gruvberger, M Bruze. Can glutathione-containing emollients inactivate methylchloroisothiazolinone/methylisothiazolinone?. Contact dermatitis. 1998 May; 38(5):261-5. doi: 10.1111/j.1600-0536.1998.tb05740.x. [PMID: 9667443]
B Gruvberger, M Bruze, G Almgren. Occupational dermatoses in a plant producing binders for paints and glues. Contact dermatitis. 1998 Feb; 38(2):71-7. doi: 10.1111/j.1600-0536.1998.tb05656.x. [PMID: 9506218]
V S Brözel, T E Cloete. Resistance of Pseudomonas aeruginosa to isothiazolone. The Journal of applied bacteriology. 1994 Jun; 76(6):576-82. doi: 10.1111/j.1365-2672.1994.tb01655.x. [PMID: 8027006]