Showing Compound Card for Hydrogen cyanide (CDB005064)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
Record Information
Version1.0
Created at2020-04-17 19:05:44 UTC
Updated at2020-12-07 19:11:30 UTC
CannabisDB IDCDB005064
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHydrogen cyanide
DescriptionHydrogen cyanide, also known as cyanide or HCN, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Hydrogen cyanide is a very weakly acidic compound (based on its pKa). Hydrogen cyanide exists in all living organisms, ranging from bacteria to humans. Hydrogen cyanide is a bitter tasting compound. Outside of the human body, Hydrogen cyanide has been detected, but not quantified in, several different foods, such as oil-seed camellia, amaranths, common thymes, summer grapes, and mung beans. This could make hydrogen cyanide a potential biomarker for the consumption of these foods. Hydrogen cyanide is weakly acidic with a pKa of 9.2. Hydrogen cyanide is a potentially toxic compound. Hydrogen cyanide is a linear molecule, with a triple bond between carbon and nitrogen. Oxygen therapy can also be administered. Skin contact with cyanide salts can irritate and produce sores. Hydrogen cyanide is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[CHN]ChEBI
BlausaeureChEBI
CyanwasserstoffChEBI
FormonitrileChEBI
HCNChEBI
Hydrocyanic acidChEBI
CyanideKegg
HydrocyanateGenerator
Zyklon bHMDB
Cyanide, hydrogenHMDB
Acid, hydrocyanicHMDB
Chemical FormulaCHN
Average Molecular Weight27.03
Monoisotopic Molecular Weight27.0109
IUPAC Nameformonitrile
Traditional Namehydrogen cyanide
CAS Registry Number74-90-8
SMILES
C#N
InChI Identifier
InChI=1S/CHN/c1-2/h1H
InChI KeyLELOWRISYMNNSU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Role

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point−13.29 °CWikipedia
Boiling Point26 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.65ALOGPS
logP-0.35ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.01 m³·mol⁻¹ChemAxon
Polarizability2.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-ff23e89c9d09e6b92cbc2014-09-20View Spectrum
Predicted GC-MSHydrogen cyanide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-74b665f5c9189546344aSpectrum
Predicted GC-MSHydrogen cyanide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-4292bd1fdf6103a762432015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-4292bd1fdf6103a762432015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-4292bd1fdf6103a762432015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-e4243e331f99da46857a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e4243e331f99da46857a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e4243e331f99da46857a2015-04-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 300 MHz, neat, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
3-mercaptopyruvate sulfurtransferaseMPST22q13.1P25325 details
Thiosulfate sulfurtransferaseTST22q13.1Q16762 details
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0060292
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014486
KNApSAcK IDC00007569
Chemspider ID748
KEGG Compound IDC01326
BioCyc IDHCN
BiGG IDNot Available
Wikipedia LinkHydrogen_cyanide
METLIN IDNot Available
PubChem Compound768
PDB IDNot Available
ChEBI ID18407
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. 3-mercaptopyruvate sulfurtransferase
General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Transfer of a sulfur ion to cyanide or to other thiol compounds. Also has weak rhodanese activity. May have a role in cyanide degradation or in thiosulfate biosynthesis.
Gene Name:
MPST
Uniprot ID:
P25325
Molecular weight:
33178.15
Enzyme Details
2. Thiosulfate sulfurtransferase
General function:
Involved in thiosulfate sulfurtransferase activity
Specific function:
Formation of iron-sulfur complexes, cyanide detoxification or modification of sulfur-containing enzymes. Other thiol compounds, besides cyanide, can act as sulfur ion acceptors. Also has weak mercaptopyruvate sulfurtransferase (MST) activity (By similarity). Together with MRPL18, acts as a mitochondrial import factor for the cytosolic 5S rRNA. Only the nascent unfolded cytoplasmic form is able to bind to the 5S rRNA.
Gene Name:
TST
Uniprot ID:
Q16762
Molecular weight:
33428.69