Metabolomics Structure Database

 
MW REGNO: 44945
Common Name:Dichloromethane
Systematic Name:dichloromethane
RefMet Name:Dichloromethane
Synonyms: [PubChem Synonyms]
Exact Mass:
83.9534 (neutral)    Calculate m/z:
Formula:CH2Cl2
InChIKey:YMWUJEATGCHHMB-UHFFFAOYSA-N
ClassyFire superclass:Organohalogen compounds [C0000267]
ClassyFire class:Alkyl halides [C0002867]
ClassyFire subclass:Halomethanes [C0004157]
ClassyFire direct parent:Halomethanes [C0004157]
Massbank MS spectra:View MS spectra
SMILES:C(Cl)Cl
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6344
CHEBI ID:15767
HMDB ID:HMDB0031548
KEGG ID:C02271
Chemspider ID:6104
MetaCyc ID:CPD-681
EPA CompTox DB:DTXCID40868
Plant Metabolite Hub(Pmhub):MS000017518

Calculated physicochemical properties (?):

Heavy Atoms: 3  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 56.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 1.42  
Molar Refractivity: 16.57  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 1  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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