Record Information
Version1.0
Creation date2011-09-21 00:20:20 UTC
Update date2019-11-26 03:21:06 UTC
Primary IDFDB022835
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyanate
DescriptionThe 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 Number71000-82-3
Structure
Thumb
Synonyms
SynonymSource
[C(N)O](-)ChEBI
CyanatChEBI
Cyanate ionChEBI
OCN(-)ChEBI
ZyanatChEBI
Cyanic acid ionGenerator
Cyanic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility38.8 g/LALOGPS
logP-0.51ALOGPS
logP-0.54ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.77 m³·mol⁻¹ChemAxon
Polarizability2.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCNO
IUPAC namecyanate
InChI IdentifierInChI=1S/CHNO/c2-1-3/h3H/p-1
InChI KeyXLJMAIOERFSOGZ-UHFFFAOYSA-M
Isomeric SMILES[O-]C#N
Average Molecular Weight42.0168
Monoisotopic Molecular Weight41.997988627
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]-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassCyanates
Direct ParentCyanates
Alternative Parents
Substituents
  • Organic cyanate
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0006-9000000000-5051e8304fc346b1051cSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-af39beb571105afa6347Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-866a3d8943d2093ad754Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-6065eef7cffc4f3ac196Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-6065eef7cffc4f3ac196Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6065eef7cffc4f3ac196Spectrum
NMRNot Available
ChemSpider ID94771
ChEMBL IDNot Available
KEGG Compound IDC01417
Pubchem Compound ID105034
Pubchem Substance IDNot Available
ChEBI ID29195
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02078
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDCyanate
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference