| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:27:22 UTC |
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| Update Date | 2016-11-09 01:17:28 UTC |
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| Accession Number | CHEM022301 |
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| Identification |
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| Common Name | Neostigmine |
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| Class | Small Molecule |
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| Description | A cholinesterase inhibitor used in the treatment of myasthenia gravis and to reverse the effects of muscle relaxants such as gallamine and tubocurarine. Neostigmine, unlike physostigmine, does not cross the blood-brain barrier. |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (m-Hydroxyphenyl)trimethylammonium dimethylcarbamate | ChEBI | | 3-Trimethylammoniumphenyl N,N-dimethylcarbamate | ChEBI | | Eustigmin | ChEBI | | Eustigmine | ChEBI | | m-Trimethylammoniumphenyldimethylcarbamate | ChEBI | | Prostigmine | ChEBI | | Vagostigmine | ChEBI | | Prostigmin | Kegg | | (m-Hydroxyphenyl)trimethylammonium dimethylcarbamic acid | Generator | | 3-Trimethylammoniumphenyl N,N-dimethylcarbamic acid | Generator | | m-Trimethylammoniumphenyldimethylcarbamic acid | Generator | | Proserine | HMDB | | Neostigmine bromide | HMDB | | Methylsulfate, neostigmine | HMDB | | Polstigmine | HMDB | | Syntostigmine | HMDB | | Bromide, neostigmine | HMDB | | Neostigmine methylsulfate | HMDB | | Prozerin | HMDB | | Synstigmin | HMDB |
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| Chemical Formula | C12H19N2O2 |
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| Average Molecular Mass | 223.292 g/mol |
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| Monoisotopic Mass | 223.145 g/mol |
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| CAS Registry Number | 59-99-4 |
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| IUPAC Name | 3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium |
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| Traditional Name | neostigmine |
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| SMILES | CN(C)C(=O)OC1=CC(=CC=C1)[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 |
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| InChI Key | ALWKGYPQUAPLQC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Phenoxy compounds |
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| Direct Parent | Phenoxy compounds |
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| Alternative Parents | |
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| Substituents | - Phenoxy compound
- Aniline or substituted anilines
- Quaternary ammonium salt
- Carbamic acid ester
- Carbonic acid derivative
- Amine
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic salt
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic cation
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9720000000-c12a62c0ea57c3a5c3c0 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-0090000000-7feec7180feed2165741 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-0090000000-33ad4a0e0807f82bab39 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0ab9-2090000000-285ee2bce4f4c2097510 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9110000000-a2386202e9dc8c7c753f | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-00di-9100000000-b80120a3f55bb762fe51 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , positive | splash10-0a4i-0090000000-675c3ee4663579ce2125 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3290000000-b986a6e34fcfb8d59d47 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-5920000000-f27e9d56f2a899526aed | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9400000000-a34da59427598585aa1e | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB01400 |
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| HMDB ID | HMDB0015472 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Neostigmine |
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| Chemspider ID | 4301 |
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| ChEBI ID | 7514 |
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| PubChem Compound ID | 4456 |
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| Kegg Compound ID | C07258 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | |
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