Record Information
Version1.0
Creation date2010-04-08 22:07:15 UTC
Update date2019-11-26 03:01:15 UTC
Primary IDFDB006696
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyanide
DescriptionA cyanide is a chemical compound that contains the cyano group, -CN, which consists of a carbon atom triple-bonded to a nitrogen atom. Cyanides most commonly refer to salts of the anion CN-. Most cyanides are highly toxic. Cyanides are produced by certain bacteria, fungi, and algae and are found in a number of plants. Cyanides are found, although in small amounts, in certain seeds and stones, e.g., those of apple, mango, peach, and bitter almonds. In plants, cyanides are usually bound to sugar molecules in the form of cyanogenic glycosides and defend the plant against herbivores. Cassava roots (also called manioc), an important potato-like food grown in tropical countries (and the base from which tapioca is made), also contain cyanogenic glycosides.
CAS Number57-12-5
Structure
Thumb
Synonyms
SynonymSource
CN(-)ChEBI
CYANIDE ionChEBI
PrussiateChEBI
ZyanidChEBI
CyanoKegg
Prussiic acidGenerator
Carbon nitride ionbiospider
Chuck norrisiumHMDB
CN-biospider
Cyanide anionbiospider
Cyanide ionbiospider
Cyanide(1-) ionHMDB
CyanureHMDB
IsocyanideHMDB
Predicted Properties
PropertyValueSource
Water Solubility42.7 g/LALOGPS
logP-0.79ALOGPS
logP-0.35ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.81 m³·mol⁻¹ChemAxon
Polarizability2.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCN
IUPAC nameiminomethanide
InChI IdentifierInChI=1S/CN/c1-2/q-1
InChI KeyXFXPMWWXUTWYJX-UHFFFAOYSA-N
Isomeric SMILES[C-]#N
Average Molecular Weight26.0179
Monoisotopic Molecular Weight26.003622585
Classification
Description Belongs to the class of inorganic compounds known as other non-metal nitrides. These are inorganic compounds of nitrogen where nitrogen has a formal oxidation state of -3, and the heaviest atom bonded to it belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal nitrides
Direct ParentOther non-metal nitrides
Alternative Parents
Substituents
  • Other non-metal nitride
  • Inorganic nitride
  • Inorganic cyanide
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-b7e2f3db2c304f3f867cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-b7e2f3db2c304f3f867cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-b7e2f3db2c304f3f867cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-942fe3a10b9db9c713bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-942fe3a10b9db9c713bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-942fe3a10b9db9c713bdSpectrum
NMRNot Available
ChemSpider ID5755
ChEMBL IDNot Available
KEGG Compound IDC00177
Pubchem Compound ID5975
Pubchem Substance IDNot Available
ChEBI ID17514
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02084
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDCYANIDE
BIGG ID34146
KNApSAcK IDC00007569
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCyanide
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
3-mercaptopyruvate sulfurtransferaseMPSTP25325
Thiosulfate sulfurtransferase/rhodanese-like domain-containing protein 1TSTD1Q8NFU3
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).