Cyanate (CHEM035322)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:39:39 UTC
Update Date2016-11-09 01:21:17 UTC
Accession NumberCHEM035322
Identification
Common NameCyanate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[C(N)OH]ChEBI
CyansaeureChEBI
HOCNChEBI
ZyansaeureChEBI
Cyanic acidKegg
Chemical FormulaCNO
Average Molecular Mass42.017 g/mol
Monoisotopic Mass41.998 g/mol
CAS Registry Number71000-82-3
IUPAC Namecyanic acid
Traditional Namecyanic acid
SMILES[O-]C#N
InChI IdentifierInChI=1S/CHNO/c2-1-3/h3H/p-1
InChI KeyXLJMAIOERFSOGZ-UHFFFAOYSA-M
Chemical Taxonomy
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
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.5 g/LALOGPS
logP-1.1ALOGPS
logP-0.54ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.22 m³·mol⁻¹ChemAxon
Polarizability3.16 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0006-9000000000-5051e8304fc346b1051cSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-af39beb571105afa6347Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-866a3d8943d2093ad754Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-5f0d8b45c37b6532d33cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-005e171faa9586cdda44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-005e171faa9586cdda44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-005e171faa9586cdda44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-fd9f25340762315b4515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-fd9f25340762315b4515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fd9f25340762315b4515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0002078
FooDB IDFDB022835
Phenol Explorer IDNot Available
KNApSAcK IDC00000137
BiGG IDNot Available
BioCyc IDCPD-69
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCyanate
Chemspider ID525
ChEBI ID28024
PubChem Compound ID540
Kegg Compound IDC01417
YMDB IDNot Available
ECMDB IDECMDB02078
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Hseu, Tzong Hsiung; Lan, Shih Li; Yang, Min Der. Cyanate from alkaline hydrolysis of cyanogen bromide-activated polysaccharides. Analytical Biochemistry (1981), 116(1), 181-4.