Hydrogen Cyanide

Details

• Internal ID: 42aae155-ddd4-490d-9001-251f4da46882
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles
• IUPAC Name: formonitrile
• SMILES (Canonical): C#N
• SMILES (Isomeric): C#N
• InChI: InChI=1S/CHN/c1-2/h1H
• InChI Key: LELOWRISYMNNSU-UHFFFAOYSA-N
• Popularity: 11,586 references in papers

Physical and Chemical Properties

• Molecular Formula: CHN
• Molecular Weight: 27.03 g/mol
• Exact Mass: 27.010899036 g/mol
• Topological Polar Surface Area (TPSA): 23.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• hydrocyanic acid
• Formonitrile
• Prussic acid
• Cyanwasserstoff
• Blausaeure
• Formic anammonide
• Zyklon B
• Zaclondiscoids
• Evercyn
• Cyclon
• 74-90-8
• Cyclone B
• Aero Liquid HCN
• Agent AC
• Cyaanwaterstof
• Blauwzuur
• Cyjanowodor
• Acido cianidrico
• methanenitrile
• Caswell No. 483
• Acide cyanhydrique
• Hydrogen cyanide [ISO]
• hydridonitridocarbon
• Blauwzuur [Dutch]
• RCRA waste number P063
• Blausaeure [German]
• Cyjanowodor [Polish]
• Carbon hydride nitride (CHN)
• Cyaanwaterstof [Dutch]
• HSDB 165
• HCN
• UN 1051
• Cyanwasserstoff [German]
• hydrogen(nitridocarbonate)
• Acido cianidrico [Italian]
• Acide cyanhydrique [French]
• EINECS 200-821-6
• [CHN]
• UNII-2WTB3V159F
• AC [Cyanide]
• EPA Pesticide Chemical Code 045801
• AI3-31100-X
• BRN 1718793
• 2WTB3V159F
• CHEBI:18407
• Acide cyanhydrique [ISO-French]
• Carbon nitride (C3N4)
• NA1613
• UN1051
• UN1613
• UN1614
• UN3294
• 143334-20-7
• HYDROCYANICUM ACIDUM
• RCRA waste no. P063
• CHEMBL183419
• DTXSID9024148
• EC 200-821-6
• AC (CHEMICAL WARFARE AGENT)
• Prussic acid, anhydrous, stabilized
• AC (Cyanide)
• Blausaeure (German)
• Hydrocyanic acid, anhydrous, stabilized
• Hydrogen cyanide, anhydrous, stabilized
• (CHN)
• Hydrocyanic acid (prussic), unstabilized [Forbidden]
• Acide cyanhydrique (ISO-French)
• Hydrocyanic acid, anhydrous, stabilized, absorbed in a porous inert material
• Hydrogen cyanide, anhydrous, stabilized, absorbed in a porous inert material
• Prussic acid, anhydrous, stabilized, absorbed in a porous inert material
• Acid, Hydrocyanic
• Cyanide, Hydrogen
• Hydrogencyanid
• Zootic acid
• Nitrilomethane #
• Carbon hydride nitride
• HCN (CHRIS Code)
• Graphitic Carbon Nitride
• Hydrogen cyanide, as CN
• Prussic acid, unstabilized
• C-H-N
• UN 1613 (Salt/Mix)
• UN 1614 (Salt/Mix)
• HYDROGEN CYANIDE [MI]
• DTXCID004148
• HYDROGEN CYANIDE [HSDB]
• HYDROGEN CYANIDE [WHO-DD]
• HYDROCYANICUM ACIDUM [HPUS]
• BDBM50152968
• Hydrogen cyanide; (Hydrocyanic acid)
• NA1051
• NA1614
• Hydrogen cyanide; (Hydrocyanic acid)
• NA 1051
• Hydrocyanic acid (prussic), unstabilized
• LS-77243
• Hydrogen cyanide, stabilized with <3% water
• C01326
• Q3416481
• Graphitic carbon nitride, 99%, length: 1 - 10 mum
• hydridonitridocarbonhydrogen(nitridocarbonate)methanenitrile
• Hydrogen cyanide, stabilized with <3% water [UN1051] [Poison]
• Hydrogen cyanide, stabilized with <3% water [UN1051] [Poison]
• Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material
• CHN
• Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material [UN1614] [Poison]
• Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material [UN1614] [Poison]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.5747	57.47%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.5856	58.56%
OATP2B1 inhibitior	-	0.8769	87.69%
OATP1B1 inhibitior	+	0.9819	98.19%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9421	94.21%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9980	99.80%
CYP3A4 substrate	-	0.8447	84.47%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.7585	75.85%
CYP3A4 inhibition	-	0.9676	96.76%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.9348	93.48%
CYP2D6 inhibition	-	0.9666	96.66%
CYP1A2 inhibition	-	0.8176	81.76%
CYP2C8 inhibition	-	0.9941	99.41%
CYP inhibitory promiscuity	-	0.8446	84.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	+	0.9961	99.61%
Eye irritation	+	0.9704	97.04%
Skin irritation	+	0.9062	90.62%
Skin corrosion	+	0.8052	80.52%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7992	79.92%
Micronuclear	+	0.5832	58.32%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	+	0.7481	74.81%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7296	72.96%
Acute Oral Toxicity (c)	II	0.5734	57.34%
Estrogen receptor binding	-	0.9072	90.72%
Androgen receptor binding	-	0.9514	95.14%
Thyroid receptor binding	-	0.8570	85.70%
Glucocorticoid receptor binding	-	0.8917	89.17%
Aromatase binding	-	0.8914	89.14%
PPAR gamma	-	0.9010	90.10%
Honey bee toxicity	-	0.6086	60.86%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.7696	76.96%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL261	P00915	Carbonic anhydrase I	500 nM; 500 nM; 500 nM; 500 nM; 500 nM; 500 nM; 500 nM; 500 nM	Ki; Ki; Ki; Ki; Ki; Ki; Ki; Ki	PMID: 15357993; PMID: 15454240; PMID: 15501038; PMID: 21208801; PMID: 26525863; PMID: 26853167; PMID: 27283786; via Super-PRED
CHEMBL205	P00918	Carbonic anhydrase II	20000 nM; 20000 nM; 20000 nM; 20000 nM; 20000 nM; 20000 nM; 20000 nM	Ki; Ki; Ki; Ki; Ki; Ki; Ki	PMID: 15357993; PMID: 15454240; PMID: 15501038; PMID: 21208801; PMID: 26525863; PMID: 26853167; PMID: 27283786
CHEMBL3594	Q16790	Carbonic anhydrase IX	4000 nM	Ki	PMID: 15501038

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
No predicted targets yet!

Plants that contains it

• Aconitum burnatii
• Alseodaphne paludosa
• Annona impressivenia
• Astilbe rubra
• Bersama yangambiensis
• Caloncoba echinata
• Castanopsis sclerophylla
• Chaenomeles speciosa
• Conocephalum japonicum
• Cordylanthus kingii
• Croton cascarilloides
• Disynaphia halimifolia
• Eragrostis viscosa
• Eriobotrya japonica
• Forsteronia refracta
• Fridericia chica
• Grewia mollis
• Gymnocarpium robertianum
• Heliotropium floridum
• Heterotheca grandiflora
• Hovenia acerba
• Juglans nigra
• Kaempferia marginata
• Kaunia saltensis
• Mangifera indica
• Nauclea officinalis
• Prunus dulcis
• Prunus japonica
• Prunus mume
• Prunus pseudocerasus
• Ruta pinnata
• Salvia dorrii
• Sophora flavescens var. flavescens
• Stevia polycephala
• Teucrium cubense
• Thymus piperella
• Trichilia rubescens
• Triglochin maritima
• Uraria picta
• Vaccaria hispanica
• Vicia sativa

Cross-Links

• PubChem: 768
• NPASS: NPC163076
• ChEMBL: CHEMBL183419