RefMet Compound Details

Created with Raphaël 2.1.0ON+NOBr
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136935
RefMet nameNeostigmine bromide
Systematic name[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide
SynonymsPubChem Synonyms
Exact mass302.062989 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC12H19BrN2O2View other entries in RefMet with this formula
Molecular descriptors
Molfile52733 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
InChIKeyLULNWZDBKTWDGK-UHFFFAOYSA-MView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C.[Br-]
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassOther benzenes
Distribution of Neostigmine bromide in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Neostigmine bromide
External Links
Pubchem CID8246
ChEBI ID179557
KEGG IDC08197
EPA CompToxDTXCID703360
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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