RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0136935 | |
---|---|---|
RefMet name | Neostigmine bromide | |
Systematic name | [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium bromide | |
Synonyms | PubChem Synonyms | |
Exact mass | 302.062989 (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 |
Formula | C12H19BrN2O2 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 52733 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=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 | |
InChIKey | LULNWZDBKTWDGK-UHFFFAOYSA-M | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C.[Br-]
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Benzenoids | |
Main Class | Benzenes | |
Sub Class | Other benzenes | |
Distribution of Neostigmine bromide in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Neostigmine bromide | |
External Links | ||
Pubchem CID | 8246 | |
ChEBI ID | 179557 | |
KEGG ID | C08197 | |
EPA CompTox | DTXCID703360 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |