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Showing metabocard for Dichloromethane (HMDB0031548)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:59 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031548
Secondary Accession Numbers
  • HMDB31548
Metabolite Identification
Common NameDichloromethane
DescriptionDichloromethane, 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031548 (Dichloromethane)

  Mrv1652303202019022D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
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3D MOL for HMDB0031548 (Dichloromethane)

HMDB0031548
     RDKit          3D
Dichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.4459    0.8887   -0.0579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.1472   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.8395   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.7434    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.8377   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0031548 (Dichloromethane)

  Mrv1652303202019022D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031548

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCl

> <INCHI_IDENTIFIER>
InChI=1S/CH2Cl2/c2-1-3/h1H2

> <INCHI_KEY>
YMWUJEATGCHHMB-UHFFFAOYSA-N

> <FORMULA>
CH2Cl2

> <MOLECULAR_WEIGHT>
84.933

> <EXACT_MASS>
83.953355478

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5264767935529076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dichloromethane

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.2889379223333333

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.438299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylene chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031548 (Dichloromethane)

HMDB0031548
     RDKit          3D
Dichloromethane
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.4459    0.8887   -0.0579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -0.1472   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.8395   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.7434    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.8377   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0031548 (Dichloromethane)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    3 Cl   UNK     0       4.977  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for HMDB0031548 (Dichloromethane)

COMPND    HMDB0031548
HETATM    1 CL1  UNL     1      -1.446   0.889  -0.058  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.002  -0.147  -0.005  1.00  0.00           C  
HETATM    3 CL2  UNL     1       1.492   0.839  -0.001  1.00  0.00          CL  
HETATM    4  H1  UNL     1      -0.069  -0.743   0.939  1.00  0.00           H  
HETATM    5  H2  UNL     1       0.020  -0.838  -0.876  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0031548 (Dichloromethane)

ClCCl
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INCHI for HMDB0031548 (Dichloromethane)

InChI=1S/CH2Cl2/c2-1-3/h1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
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 KeyYMWUJEATGCHHMB-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.
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
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Industrial process
Role
Indirect biological roleEnvironmental roleIndustrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-96.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility13 mg/mL at 25 °CNot Available
LogP1.25Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. 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 IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008159
KNApSAcK IDNot Available
Chemspider ID6104
KEGG Compound IDC02271
BioCyc IDCPD-681
BiGG IDNot Available
Wikipedia LinkDichloromethane
METLIN IDNot Available
PubChem Compound6344
PDB IDNot Available
ChEBI ID15767
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. [PubMed: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. [PubMed: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. [PubMed:16076537 ]
  4. Khan MR, Omoloso AD: Antibacterial and antifungal activities of Dracontomelon dao. Fitoterapia. 2002 Jul;73(4):327-30. [PubMed:12234577 ]
  5. Meyer JJ, Dilika F: Antibacterial activity of Helichrysum pedunculatum used in circumcision rites. J Ethnopharmacol. 1996 Jul 26;53(1):51-4. [PubMed:8807475 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .