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Record Information
Version3.6
Creation Date2012-09-11 17:43:59 UTC
Update Date2016-02-11 02:00:38 UTC
HMDB IDHMDB31548
Secondary Accession NumbersNone
Metabolite Identification
Common NameDichloromethane
DescriptionDichloromethane is used as an extraction solvent in the preparation of decaffeinated coffee, hop extracts and spice oleoresins. Diluent for colour additives and inks for marking fruit and vegetables The output of these processes is a mixture of methyl chloride, dichloromethane, chloroform, and carbon tetrachloride. These compounds are separated by distillation. Dichloromethane has been shown to exhibit anti-tumor, anti-proliferative, analgesic, anti-fungal and antibiotic functions (PMID 18068965 , 16397918 , 16076537 , 12234577 , 8807475 ). Dichloromethane belongs to the family of Organochlorides. These are organic compounds containing a chlorine atom.
Structure
Thumb
Synonyms
ValueSource
Chlorure de methyleneChEBI
DCMChEBI
DichlormethanChEBI
Methane dichlorideChEBI
MethylenchloridChEBI
Methylene bichlorideChEBI
Methylene chlorideChEBI
Methylene dichlorideChEBI
AerotheneHMDB
Aerothene MMHMDB
Bichloride, methyleneHMDB
CH2CL2HMDB
Chloride, methyleneHMDB
Dichloride, methyleneHMDB
dichloro-MethaneHMDB
Dichloromethane, acsHMDB
Dichloromethane, NFHMDB
Distillex DS3HMDB
DriveritHMDB
Freon 30HMDB
m-Clean DHMDB
MethokloneHMDB
Metylenu chlorekHMDB
NarkotilHMDB
NevolinHMDB
Not availableHMDB
R 30HMDB
SalesthinHMDB
SolaesthinHMDB
SolmethineHMDB
Chemical FormulaCH2Cl2
Average Molecular Weight84.933
Monoisotopic Molecular Weight83.953355478
IUPAC Namedichloromethane
Traditional Namemethylene chloride
CAS Registry Number75-09-2
SMILES
ClCCl
InChI Identifier
InChI=1S/CH2Cl2/c2-1-3/h1H2
InChI KeyInChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassHalomethanes
Direct ParentHalomethanes
Alternative Parents
Substituents
  • Halomethane
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
Origin
  • Endogenous
  • Food
Biofunction
  • analgesic
  • anti-fungal
  • anti-proliferative
  • anti-tumor
Application
  • Laboratory Chemical
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point-96.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility13 mg/mL at 25 °CNot Available
LogP1.25Not Available
Predicted Properties
PropertyValueSource
Water Solubility17.5 mg/mLALOGPS
logP1.12ALOGPS
logP1.29ChemAxon
logS-0.69ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.44 m3·mol-1ChemAxon
Polarizability6.53 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-000t-9000000000-6ce0b546ffcfe5b5cf7eView in MoNA
1D NMR1H NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Feces
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot ApplicableAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB008159
KNApSAcK IDNot Available
Chemspider ID6104
KEGG Compound IDC02271
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDichloromethane
NuGOwiki LinkHMDB31548
Metagene LinkHMDB31548
METLIN IDNot Available
PubChem Compound6344
PDB IDNot Available
ChEBI ID15767
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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. [18068965 ]
  2. 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. [16397918 ]
  3. 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. [16076537 ]
  4. Khan MR, Omoloso AD: Antibacterial and antifungal activities of Dracontomelon dao. Fitoterapia. 2002 Jul;73(4):327-30. [12234577 ]
  5. Meyer JJ, Dilika F: Antibacterial activity of Helichrysum pedunculatum used in circumcision rites. J Ethnopharmacol. 1996 Jul 26;53(1):51-4. [8807475 ]
  6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.