Metabolite cyanide
- Name
- cyanide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 2WTB3V159F
- CAS number
- Not Available
- Weight
- Average: 27.0253
Monoisotopic: 27.010899037 - Chemical Formula
- CHN
- InChI Key
- LELOWRISYMNNSU-UHFFFAOYSA-N
- InChI
- InChI=1S/CHN/c1-2/h1H
- IUPAC Name
- formonitrile
- SMILES
- C#N
- Reactions
- Calcium carbimide N-hydroxycynamide
- N-hydroxycynamide cyanide and nitroxyl
- Calcium carbimide N-hydroxycynamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 108.84983 predictedDeepCCS 1.0 (2019) [M+H]+ 110.601074 predictedDeepCCS 1.0 (2019) [M+Na]+ 117.34939 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060292
- KEGG Compound
- C01326
- ChemSpider
- 748
- BindingDB
- 50152968
- ChEBI
- 18407
- ChEMBL
- CHEMBL183419
- Wikipedia
- Cyanide
- Predicted Properties
Property Value Source Water Solubility 3.26 mg/mL ALOGPS logP -0.65 ALOGPS logP -0.35 Chemaxon logS -0.92 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.79 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 7.01 m3·mol-1 Chemaxon Polarizability 2.31 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