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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
Data?1563862139
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
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
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 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
Industrial applicationIndirect biological roleEnvironmental roleBiological 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
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP1.12ALOGPS
logP1.29ChemAxon
logS-0.69ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.44 m³·mol⁻¹ChemAxon
Polarizability6.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.02330932474
DeepCCS[M-H]-123.1530932474
DeepCCS[M-2H]-158.52130932474
DeepCCS[M+Na]+132.7730932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-181.432859911
AllCCS[M+Na-2H]-189.832859911
AllCCS[M+HCOO]-199.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DichloromethaneClCCl853.9Standard polar33892256
DichloromethaneClCCl482.6Standard non polar33892256
DichloromethaneClCCl494.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dichloromethane EI-B (Non-derivatized)splash10-0002-9000000000-fea8e21d8ce299fd6c732017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dichloromethane EI-B (Non-derivatized)splash10-000t-9000000000-3c727a0b79ead1d0afc92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dichloromethane EI-B (Non-derivatized)splash10-0002-9000000000-fea8e21d8ce299fd6c732018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dichloromethane EI-B (Non-derivatized)splash10-000t-9000000000-3c727a0b79ead1d0afc92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichloromethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-a20182f85c9e395e55112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dichloromethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000t-9000000000-6ce0b546ffcfe5b5cf7e2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 10V, Positive-QTOFsplash10-001i-9000000000-9fdeb81f96b30affd7002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 20V, Positive-QTOFsplash10-001i-9000000000-9fdeb81f96b30affd7002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 40V, Positive-QTOFsplash10-001i-9000000000-9fdeb81f96b30affd7002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 10V, Negative-QTOFsplash10-001i-9000000000-3641e00693a6eab281682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 20V, Negative-QTOFsplash10-001i-9000000000-3641e00693a6eab281682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 40V, Negative-QTOFsplash10-001i-9000000000-3641e00693a6eab281682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 10V, Negative-QTOFsplash10-001i-9000000000-cd27483dddc3a8ea1a542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 20V, Negative-QTOFsplash10-001i-9000000000-cd27483dddc3a8ea1a542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 40V, Negative-QTOFsplash10-001i-9000000000-cd27483dddc3a8ea1a542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 10V, Positive-QTOFsplash10-001i-9000000000-fddbf58cbca8e803abce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 20V, Positive-QTOFsplash10-001i-9000000000-fddbf58cbca8e803abce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dichloromethane 40V, Positive-QTOFsplash10-001j-9000000000-ed36dd35150f69631b132021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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.. .