AFCDB: hydrogen cyanide (FDB030908)

Record Information

Version

1.0

Creation date

2015-05-07 20:29:31 UTC

Update date

2019-11-26 03:21:56 UTC

Primary ID

FDB030908

Secondary Accession Numbers

FDB014486

Chemical Information

FooDB Name

hydrogen cyanide

Description

Hydrogen cyanide, also known as hydrocyanic acid or cyanide, is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. Hydrogen cyanide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hydrogen cyanide can be found in a number of food items such as kiwi, java plum, yellow wax bean, and mamey sapote, which makes hydrogen cyanide a potential biomarker for the consumption of these food products. Hydrogen cyanide exists in all living organisms, ranging from bacteria to humans. Hydrogen cyanide is a non-carcinogenic (not listed by IARC) potentially toxic compound. Hydrogen cyanide (HCN), sometimes called prussic acid, is a chemical compound with the chemical formula HCN. It is a colorless, extremely poisonous and inflammable liquid that boils slightly above room temperature, at 25.6 °C (78.1 °F). HCN is produced on an industrial scale and is a highly valuable precursor to many chemical compounds ranging from polymers to pharmaceuticals . Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered (L97) (T3DB).

CAS Number

74-90-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.26 g/L	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CHN

IUPAC name

formonitrile

InChI Identifier

InChI=1S/CHN/c1-2/h1H

InChI Key

LELOWRISYMNNSU-UHFFFAOYSA-N

Isomeric SMILES

C#N

Average Molecular Weight

27.0253

Monoisotopic Molecular Weight

27.010899037

Classification

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:18407 )
hydracid (CHEBI:18407 )
a non-metabolic compound (HCN )

Ontology

Physiological effect

Health effect:

Health condition:

Coma

Respiratory, thoracic and mediastinal disorders:

Apnea

Nervous system disorders:

Seizure

Psychiatric disorders:

Confusion

Ear and labyrinth disorders:

Vertigo

General disorders and administration site conditions:

Pain

Cardiac disorders:

Cardiac arrest

Gastrointestinal disorders:

Vomiting

Tobacco smoke

Route of exposure:

Parenteral:

Enteral:

Ingestion

Role

Environmental role:

Air pollutant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-004i-9000000000-ff23e89c9d09e6b92cbc	2014-09-20	View Spectrum
Predicted GC-MS	Hydrocyanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-74b665f5c9189546344a	Spectrum
Predicted GC-MS	Hydrocyanic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-4292bd1fdf6103a76243	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-4292bd1fdf6103a76243	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-4292bd1fdf6103a76243	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-e4243e331f99da46857a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-e4243e331f99da46857a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e4243e331f99da46857a	2015-04-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, neat, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

hydrogen cyanide (FDB030908)

Structure for FDB030908 (hydrogen cyanide)