Metabolomics Structure Database

 
MW REGNO: 44926
Common Name:Bromomethane
Systematic Name:bromomethane
Synonyms: [PubChem Synonyms]
Exact Mass:
93.9418 (neutral)    Calculate m/z:
Formula:CH3Br
InChIKey:GZUXJHMPEANEGY-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:CBr
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6323
CHEBI ID:39275
HMDB ID:HMDB0031524
KEGG ID:C18447
Chemspider ID:6083
MetaCyc ID:CPD-12221
Plant Metabolite Hub(Pmhub):MS000026583

Calculated physicochemical properties (?):

Heavy Atoms: 2  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 45.14 Å3 molecule-1  
Toplogical Polar Sufrace Area: 0.00 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 0  
logP: 1.01  
Molar Refractivity: 14.85  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 1  

Human Pathway links:

HMDB and KEGG 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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