Showing Compound Hydrocyanic acid (FDB014486)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:18 UTC

Update date

2025-11-19 00:47:02 UTC

Primary ID

FDB014486

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hydrocyanic acid

Description

Hydrogen 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.

CAS Number

74-90-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[CHN]	ChEBI
Blausaeure	ChEBI
Cyanwasserstoff	ChEBI
Formonitrile	ChEBI
HCN	ChEBI
Hydrocyanic acid	ChEBI
Cyanide	Kegg
Hydrocyanate	Generator
Zyklon b	HMDB
Cyanide, hydrogen	HMDB
Acid, hydrocyanic	HMDB
Aero liquid HCN	biospider
Arbon hydride nitride	biospider
Carbon hydride nitride	biospider
Cyanide group	biospider
Cyclon	biospider
Cyclone b	biospider
Evercyn	biospider
Formic anammonide	biospider
Hydridonitridocarbon	biospider
Hydrocyanic acid, anhydrous, stabilized	biospider
Hydrocyanicum acidum	biospider
Hydrogen cyanide	db_source
Hydrogen isocyanide	biospider
Hydrogen(nitridocarbonate)	biospider
Methanenitrile	biospider
Nitrilomethane	biospider
Prussic acid	db_source
Prussic acid, anhydrous, stabilized	biospider
Prussic acid, unstabilized	biospider
Zaclondiscoids	biospider
Zootic acid	biospider
Zyklon	biospider

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

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	C 44.44%; H 3.73%; N 51.83%	DFC
Melting Point	Mp -13°	DFC
Boiling Point	Bp 25.7°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	METCALF,RL (1978)
Experimental logP	-0.25	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 9.89	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d0 0.72	DFC
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

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

18407

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB0060292

CRC / DFC (Dictionary of Food Compounds) ID

JRF95-M:JRF95-M

EAFUS ID

Not Available

Dr. Duke ID

HCN

BIGG ID

Not Available

KNApSAcK ID

C00007569

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

Hydrocyanic_acid

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

Descriptor	ID	Definition	Reference
Anti-asthmatic	49167	An agent that relieves bronchospasm and inflammation, commonly used to manage asthma symptoms, chronic obstructive pulmonary disease (COPD), and other respiratory disorders, improving lung function and overall respiratory health.	DUKE
Antidote	50247	An agent that counteracts a poison or toxin, neutralizing its harmful effects. It plays a biological role in reversing toxicity, and has therapeutic applications in treating poisoning, overdose, and envenomation. Key medical uses include emergency treatment for snake bites, drug overdose, and chemical exposure.	DUKE
Anti-tussive	52217	An agent that suppresses coughing, reducing the frequency and severity of coughs. It works by targeting the brain's cough center, providing therapeutic relief for dry, irritating coughs. Key medical uses include managing coughs associated with colds, flu, and other respiratory conditions.	DUKE
Bronchosedative	52217	An agent that relaxes and reduces spasms in the airway muscles, relieving bronchospasm and coughing. Therapeutically, it calms the respiratory system, commonly used in managing asthma, chronic obstructive pulmonary disease (COPD), and other respiratory disorders.	DUKE
Insecticide	24852	An agent that kills or repels insects, used to control pests and prevent disease transmission. Therapeutically, insecticides have applications in public health and veterinary medicine, key medical uses include controlling insect-borne diseases such as malaria, typhus, and Lyme disease.	DUKE
Pesticide	25944	An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections.	DUKE
Respirastimulant		An agent that stimulates an increase in tidal volume and respiratory rate, playing a biological role in enhancing respiratory function. Therapeutically, it is used to manage respiratory disorders, with key medical applications including treatment of chronic obstructive pulmonary disease (COPD), respiratory failure, and apnea.	DUKE
Rodenticide	33288	An agent that kills rodents, acting as a pesticide to control pest populations. Its biological role is to disrupt normal rodent physiology, often targeting the liver or brain. Therapeutically, rodenticides have limited applications, but are used to manage rodent-borne diseases and protect public health. Key medical uses include preventing the spread of diseases like hantavirus and leptospirosis.	DUKE
Vasomotor stimulant		An agent that stimulates vasomotor action, causing constriction or dilation of blood vessels, regulating blood flow and pressure. Therapeutically, it's used to manage conditions like hypertension, shock, and poor circulation, with key applications in cardiology and emergency medicine.	DUKE