| Record Information |
|---|
| Version | 5.0 |
|---|
| Status | Detected but not Quantified |
|---|
| Creation Date | 2012-09-11 17:43:59 UTC |
|---|
| Update Date | 2022-03-07 02:53:01 UTC |
|---|
| HMDB ID | HMDB0031548 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Dichloromethane |
|---|
| Description | Dichloromethane, also known as DCM or methylenchlorid, belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Dichloromethane is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Dichloromethane is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Dichloromethane. |
|---|
| Structure | InChI=1S/CH2Cl2/c2-1-3/h1H2 |
|---|
| Synonyms | | Value | Source |
|---|
| Chlorure de methylene | ChEBI | | DCM | ChEBI | | Dichlormethan | ChEBI | | Methane dichloride | ChEBI | | Methylenchlorid | ChEBI | | Methylene bichloride | ChEBI | | Methylene chloride | ChEBI | | Methylene dichloride | ChEBI | | Aerothene | HMDB | | Aerothene MM | HMDB | | Bichloride, methylene | HMDB | | CH2CL2 | HMDB | | Chloride, methylene | HMDB | | Dichloride, methylene | HMDB | | Dichloro-methane | HMDB | | Dichloromethane, acs | HMDB | | Dichloromethane, NF | HMDB | | Distillex DS3 | HMDB | | Driverit | HMDB | | Freon 30 | HMDB | | m-Clean D | HMDB | | Methoklone | HMDB | | Metylenu chlorek | HMDB | | Narkotil | HMDB | | Nevolin | HMDB | | R 30 | HMDB | | Salesthin | HMDB | | Solaesthin | HMDB | | Solmethine | HMDB |
|
|---|
| Chemical Formula | CH2Cl2 |
|---|
| Average Molecular Weight | 84.933 |
|---|
| Monoisotopic Molecular Weight | 83.953355478 |
|---|
| IUPAC Name | dichloromethane |
|---|
| Traditional Name | methylene chloride |
|---|
| CAS Registry Number | 75-09-2 |
|---|
| SMILES | ClCCl |
|---|
| InChI Identifier | InChI=1S/CH2Cl2/c2-1-3/h1H2 |
|---|
| InChI Key | YMWUJEATGCHHMB-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as halomethanes. These are organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organohalogen compounds |
|---|
| Class | Alkyl halides |
|---|
| Sub Class | Halomethanes |
|---|
| Direct Parent | Halomethanes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Halomethane
- Hydrocarbon derivative
- Organochloride
- Alkyl chloride
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Ontology |
|---|
| Physiological effect | |
|---|
| Disposition | |
|---|
| Process | |
|---|
| Role | |
|---|
| Physical Properties |
|---|
| State | Liquid |
|---|
| Experimental Molecular Properties | | Property | Value | Reference |
|---|
| Melting Point | -96.8 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 13 mg/mL at 25 °C | Not Available | | LogP | 1.25 | Not Available |
|
|---|
| Experimental Chromatographic Properties | Not Available |
|---|
| Predicted Molecular Properties | |
|---|
| Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
|---|
| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022. | 3.59 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 9.9041 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 3.09 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 299.9 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1698.5 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 674.8 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 269.3 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 537.2 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 352.4 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 576.5 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 741.8 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 851.8 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1191.3 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 456.9 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1360.4 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 497.2 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 548.7 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 902.5 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 466.2 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 347.8 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized| Metabolite | SMILES | Kovats RI Value | Column Type | Reference |
|---|
| Dichloromethane | ClCCl | 853.9 | Standard polar | 33892256 | | Dichloromethane | ClCCl | 482.6 | Standard non polar | 33892256 | | Dichloromethane | ClCCl | 494.2 | Semi standard non polar | 33892256 |
|
|---|
| Spectra |
|---|
| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Experimental GC-MS | GC-MS Spectrum - Dichloromethane EI-B (Non-derivatized) | splash10-0002-9000000000-fea8e21d8ce299fd6c73 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | | Experimental GC-MS | GC-MS Spectrum - Dichloromethane EI-B (Non-derivatized) | splash10-000t-9000000000-3c727a0b79ead1d0afc9 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | | Experimental GC-MS | GC-MS Spectrum - Dichloromethane EI-B (Non-derivatized) | splash10-0002-9000000000-fea8e21d8ce299fd6c73 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | | Experimental GC-MS | GC-MS Spectrum - Dichloromethane EI-B (Non-derivatized) | splash10-000t-9000000000-3c727a0b79ead1d0afc9 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Dichloromethane GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-a20182f85c9e395e5511 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Dichloromethane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-000t-9000000000-6ce0b546ffcfe5b5cf7e | 2014-09-20 | Not Available | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 10V, Positive-QTOF | splash10-001i-9000000000-9fdeb81f96b30affd700 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 20V, Positive-QTOF | splash10-001i-9000000000-9fdeb81f96b30affd700 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 40V, Positive-QTOF | splash10-001i-9000000000-9fdeb81f96b30affd700 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 10V, Negative-QTOF | splash10-001i-9000000000-3641e00693a6eab28168 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 20V, Negative-QTOF | splash10-001i-9000000000-3641e00693a6eab28168 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 40V, Negative-QTOF | splash10-001i-9000000000-3641e00693a6eab28168 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 10V, Negative-QTOF | splash10-001i-9000000000-cd27483dddc3a8ea1a54 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 20V, Negative-QTOF | splash10-001i-9000000000-cd27483dddc3a8ea1a54 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 40V, Negative-QTOF | splash10-001i-9000000000-cd27483dddc3a8ea1a54 | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 10V, Positive-QTOF | splash10-001i-9000000000-fddbf58cbca8e803abce | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 20V, Positive-QTOF | splash10-001i-9000000000-fddbf58cbca8e803abce | 2021-09-22 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dichloromethane 40V, Positive-QTOF | splash10-001j-9000000000-ed36dd35150f69631b13 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
|---|
| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
|---|
| Biological Properties |
|---|
| Cellular Locations | |
|---|
| Biospecimen Locations | |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | |
|---|
| Normal Concentrations |
|---|
| |
| Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
|
|---|
| Abnormal Concentrations |
|---|
| |
| Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Campylobacter jejuni infection | | details | | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative Colitis | | details |
|
|---|
| Associated Disorders and Diseases |
|---|
| Disease References | | Ulcerative colitis |
|---|
- Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
|
|
|---|
| Associated OMIM IDs | None |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| Phenol Explorer Compound ID | Not Available |
|---|
| FooDB ID | FDB008159 |
|---|
| KNApSAcK ID | Not Available |
|---|
| Chemspider ID | 6104 |
|---|
| KEGG Compound ID | C02271 |
|---|
| BioCyc ID | CPD-681 |
|---|
| BiGG ID | Not Available |
|---|
| Wikipedia Link | Dichloromethane |
|---|
| METLIN ID | Not Available |
|---|
| PubChem Compound | 6344 |
|---|
| PDB ID | Not Available |
|---|
| ChEBI ID | 15767 |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| MarkerDB ID | Not Available |
|---|
| Good Scents ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| Material Safety Data Sheet (MSDS) | Not Available |
|---|
| General References | - Jin W, Shi Q, Hong C, Cheng Y, Ma Z, Qu H: Cytotoxic properties of thiophenes from Echinops grijissi Hance. Phytomedicine. 2008 Sep;15(9):768-74. Epub 2008 Feb 20. [PubMed:18068965 ]
- Barreiro Arcos ML, Cremaschi G, Werner S, Coussio J, Ferraro G, Anesini C: Tilia cordata Mill. Extracts and scopoletin (isolated compound): differential cell growth effects on lymphocytes. Phytother Res. 2006 Jan;20(1):34-40. [PubMed:16397918 ]
- Matheus ME, Berrondo LF, Vieitas EC, Menezes FS, Fernandes PD: Evaluation of the antinociceptive properties from Brillantaisia palisotii Lindau stems extracts. J Ethnopharmacol. 2005 Dec 1;102(3):377-81. Epub 2005 Aug 1. [PubMed:16076537 ]
- Khan MR, Omoloso AD: Antibacterial and antifungal activities of Dracontomelon dao. Fitoterapia. 2002 Jul;73(4):327-30. [PubMed:12234577 ]
- Meyer JJ, Dilika F: Antibacterial activity of Helichrysum pedunculatum used in circumcision rites. J Ethnopharmacol. 1996 Jul 26;53(1):51-4. [PubMed:8807475 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
|---|