Showing Compound Cyanate (FDB022835)

Record Information

Version

1.0

Creation date

2011-09-21 00:20:20 UTC

Update date

2019-11-26 03:21:06 UTC

Primary ID

FDB022835

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyanate

Description

The cyanate ion is an anion consisting of one oxygen atom, one carbon atom, and one nitrogen atom, [OCN], in that order. The cyanate ion possesses 1 unit of negative charge, borne mainly by the nitrogen atom. In organic compounds the cyanate group is a functional group.; The cyanate ion is an ambident nucleophile in nucleophilic substitution because it can react to form an alkyl cyanate R-OCN (exception) or an alkyl isocyanate R-NCO (rule). Aryl cyanates (C6H5OCN) can be formed by a reaction of phenol with cyanogen chloride (ClCN) in the presence of a base. The cyanate ion is relatively non-toxic in comparison with cyanides. Use of this fact is made in cyanide decontamination processes where a permanganate oxidation converts toxic cyanide to safer cyanate. Cyanate can be decomposed by the enzyme cyanate lyase (or cyanase), which is found in bacteria and plants. In particular cyanate can be decomposed to carbamate (ammonia) and carbon dioxide. Alternately the same enzyme can be used to synthesize cyanate using carbamate and carbon dioxide. [HMDB]

CAS Number

71000-82-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	38.8 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.54	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-9.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.85 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.77 m³·mol⁻¹	ChemAxon
Polarizability	2.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CNO

IUPAC name

cyanate

InChI Identifier

InChI=1S/CHNO/c2-1-3/h3H/p-1

InChI Key

XLJMAIOERFSOGZ-UHFFFAOYSA-M

Isomeric SMILES

[O-]C#N

Average Molecular Weight

42.0168

Monoisotopic Molecular Weight

41.997988627

Classification

Description

Belongs to the class of organic compounds known as cyanates. These are organic compounds containing the cyanate functional group with the formula [OCN]-.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Cyanates

Direct Parent

Cyanates

Alternative Parents

Substituents

Organic cyanate
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pseudohalide anion (CHEBI:29195 )
organonitrogen compound (CHEBI:29195 )
a small molecule (CPD-69 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0006-9000000000-5051e8304fc346b1051c	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0006-9000000000-af39beb571105afa6347	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-866a3d8943d2093ad754	2012-07-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-6065eef7cffc4f3ac196	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-6065eef7cffc4f3ac196	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-6065eef7cffc4f3ac196	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

94771

ChEMBL ID

Not Available

KEGG Compound ID

C01417

Pubchem Compound ID

105034

Pubchem Substance ID

Not Available

ChEBI ID

29195

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB02078

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

Cyanate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cyanate (FDB022835)

Structure for FDB022835 (Cyanate)