This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Methyl isocyanate
- DrugBank Accession Number
- DB12765
- Background
Methyl isocyanate has been investigated for the treatment of Nosocomial Pneumonia.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Methyl isocyanate (DB12765)
- Weight
- Average: 57.0513
Monoisotopic: 57.021463723 - Chemical Formula
- C2H3NO
- Synonyms
- MIC
- External IDs
- NSC-64323
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Isocyanates
- Direct Parent
- Isocyanates
- Alternative Parents
- Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Imines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Imine / Isocyanate / Organic 1,3-dipolar compound / Organic oxide / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- isocyanates (CHEBI:59059)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C588JJ4BV9
- CAS number
- 624-83-9
- InChI Key
- HAMGRBXTJNITHG-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H3NO/c1-3-2-4/h1H3
- IUPAC Name
- isocyanatomethane
- SMILES
- CN=C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12228
- PubChem Substance
- 347828951
- ChemSpider
- 11727
- ChEBI
- 59059
- ChEMBL
- CHEMBL1608558
- ZINC
- ZINC000008681666
- Wikipedia
- Methyl_isocyanate
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 37.3 mg/mL ALOGPS logP -0.24 ALOGPS logP -0.043 Chemaxon logS -0.19 ALOGPS pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.43 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 13.34 m3·mol-1 Chemaxon Polarizability 5.05 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Mass Spectrum (Electron Ionization) MS splash10-0a4i-9000000000-bac75d607afdfaf42e3b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable
Drug created at October 21, 2016 00:05 / Updated at June 12, 2020 16:53