Cannabis Compound Database: Showing Compound Card for Methylene chloride (CDB000643)

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References XML

Show more...Show more...Show more...

Record Information

Version

1.0

Created at

2020-03-19 00:48:22 UTC

Updated at

2020-12-07 19:07:36 UTC

CannabisDB ID

CDB000643

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Methylene chloride

Description

Methylene chloride also known as dichloromethane, 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 an organochloride compound with the formula CH2Cl2. This colorless, volatile liquid with a moderately sweet aroma is widely used as a solvent. Although it is not miscible with water, it is polar, and miscible with many organic solvents. Natural sources of dichloromethane include oceanic sources, macroalgae, wetlands, and volcanoes. However, the majority of dichloromethane in the environment is the result of industrial emissions. The output of these processes is a mixture of methyl chloride, dichloromethane, chloroform, and carbon tetrachloride. It is used as a diluent for colour additives and inks for marking fruit and vegetables. In the food industry, it has been used to decaffeinate coffee and tea as well as to prepare extracts of hops and other flavorings. Its volatility has led to its use as an aerosol spray propellant and as a blowing agent for polyurethane foams. Dichloromethane is formally rated as a probable carcinogen (by IARC 2A) and is also a potentially toxic compound. Exposure to dichloromethane may cause optic neuropathy and hepatitis. Very high concentrations can lead to unconciousness, coma, and death. Even though it is not expected to naturally occur in plants, methylene chloride has been reported as a volatile compound detected in cannabis samples obtained through police seizure (PMID: 26657499 ).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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

84.93

Monoisotopic Molecular Weight

83.9534

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

one-carbon compound (CHEBI:15767 )
chloromethanes (CHEBI:15767 )
a small molecule (CPD-681 )

Ontology

Physiological effect

Health effect:

Observation:

Neuropathy

Health condition:

Hepatobiliary disorders:

Hepatitis

Gastrointestinal disorders:

Nausea

Ingestion

Source:

Environmental:

Wastewater

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Indirect biological role:

Environmental role:

Industrial application:

Pharmaceutical industry:

Analgesic

Antineoplastic agent:

Antitumor

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-96.8 °C	Not Available
Boiling Point	39.75 °C at 760 mmHg	Wikipedia
Water Solubility	13 mg/mL at 25 °C	Not Available
logP	1.25	Not Available

Predicted Properties

Property	Value	Source
logP	1.12	ALOGPS
logP	1.29	ChemAxon
logS	-0.69	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	16.44 m³·mol⁻¹	ChemAxon
Polarizability	6.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-000t-9000000000-6ce0b546ffcfe5b5cf7e	2014-09-20	View Spectrum
GC-MS	Methylene chloride, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-fea8e21d8ce299fd6c73	Spectrum
GC-MS	Methylene chloride, non-derivatized, GC-MS Spectrum	splash10-000t-9000000000-3c727a0b79ead1d0afc9	Spectrum
GC-MS	Methylene chloride, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-fea8e21d8ce299fd6c73	Spectrum
GC-MS	Methylene chloride, non-derivatized, GC-MS Spectrum	splash10-000t-9000000000-3c727a0b79ead1d0afc9	Spectrum
Predicted GC-MS	Methylene chloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-a20182f85c9e395e5511	Spectrum
Predicted GC-MS	Methylene chloride, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-9fdeb81f96b30affd700	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-9fdeb81f96b30affd700	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-9fdeb81f96b30affd700	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-3641e00693a6eab28168	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-3641e00693a6eab28168	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-3641e00693a6eab28168	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-cd27483dddc3a8ea1a54	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-cd27483dddc3a8ea1a54	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-cd27483dddc3a8ea1a54	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-fddbf58cbca8e803abce	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-fddbf58cbca8e803abce	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001j-9000000000-ed36dd35150f69631b13	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031548

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

References

General References

Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]

Showing Compound Card for Methylene chloride (CDB000643)

Structure for CDB000643 (Methylene chloride)