Methyl isocyanate
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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
- Weight
- Average: 57.0513
Monoisotopic: 57.021463723 - Chemical Formula
- C2H3NO
- Synonyms
- MIC
- External IDs
- NSC-64323
Pharmacology
- Indication
Not Available
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- 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 splash10-0a4i-9000000000-70965eef12545fcb7a6a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-cfe8235795be6a783cf2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-cfe8235795be6a783cf2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-3b187ca6ef5394e143d7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-5b104fb570fa11cdd7cd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-dfe4a0641ee957e3384a 1H NMR Spectrum 1D NMR Not Applicable 13C NMR Spectrum 1D NMR Not Applicable Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 95.1184318 predictedDarkChem Lite v0.1.0 [M-H]- 114.27988 predictedDeepCCS 1.0 (2019) [M+H]+ 94.5771318 predictedDarkChem Lite v0.1.0 [M+H]+ 116.13829 predictedDeepCCS 1.0 (2019) [M+Na]+ 95.7990318 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.49568 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:05 / Updated at June 12, 2020 16:53