Metabolomics Structure Database

 
MW REGNO: 43912
Common Name:1,2-Dichloroethane
Systematic Name:1,2-dichloroethane
RefMet Name:1,2-Dichloroethane
Synonyms: [PubChem Synonyms]
Exact Mass:
97.9690 (neutral)    Calculate m/z:
Formula:C2H4Cl2
InChIKey:WSLDOOZREJYCGB-UHFFFAOYSA-N
ClassyFire superclass:Organohalogen compounds [C0000267]
ClassyFire class:Organochlorides [C0001516]
ClassyFire subclass:Organochlorides [C0001516]
ClassyFire direct parent:Aliphatic acyclic compounds
Massbank MS spectra:View MS spectra
SMILES:C(CCl)Cl
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11
CHEBI ID:27789
HMDB ID:HMDB0029571
KEGG ID:C06752
Chemspider ID:13837650
BMRB ID:bmse000568
MetaCyc ID:12-DICHLOROETHANE
EPA CompTox DB:DTXCID40438
Plant Metabolite Hub(Pmhub):MS000019340

Calculated physicochemical properties (?):

Heavy Atoms: 4  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 73.58 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 2.03  
Molar Refractivity: 22.42  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 2  

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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