Metabolomics Structure Database

 
MW REGNO: 54035
Common Name:2-chlorooxirane
Systematic Name:2-chlorooxirane
Synonyms:1-Chlorooxirane; 2-Chlorooxirane; Chloroepoxyethane; Chloroethylene oxide; Chlorooxirane; Monochloroethylene oxide [PubChem Synonyms]
Exact Mass:
77.9872 (neutral)    Calculate m/z:
Formula:C2H3ClO
InChIKey:WBNCHVFLFSFIGK-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Epoxides [C0000159]
ClassyFire subclass:Epoxides [C0000159]
ClassyFire direct parent:Aliphatic heteromonocyclic compounds
SMILES:C1C(Cl)O1
Studies:-

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External database links:

PubChem CID:24472
CHEBI ID:29129
Plant Metabolite Hub(Pmhub):MS000027805

Calculated physicochemical properties (?):

Heavy Atoms: 4  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 54.80 Å3 molecule-1  
Toplogical Polar Sufrace Area: 12.53 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 1.15  
Molar Refractivity: 16.59  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 2  

Human Pathway links:

REACTOME pathways containing this metabolite

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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