Showing metabocard for Hypothiocyanite (BMDB0095981)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 16:59:15 UTC
Update Date2020-04-22 18:55:19 UTC
BMDB IDBMDB0095981
Secondary Accession Numbers
  • BMDB95981
Metabolite Identification
Common NameHypothiocyanite
DescriptionHypothiocyanite, also known as hypocyanous acid or cyanosulfoxylate, belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Based on a literature review a significant number of articles have been published on Hypothiocyanite.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(Hydroxysulfanyl)formonitrileChEBI
Cyanosulfoxylic acidChEBI
Hypocyanous acidChEBI
(Hydroxysulphanyl)formonitrileGenerator
CyanosulfoxylateGenerator
CyanosulphoxylateGenerator
Cyanosulphoxylic acidGenerator
N,6-didehydro-3,6-dihydro-3-Methyl-adenosineHMDB
OSCN-hypothiocyanite ionHMDB
Hypothiocyanite ionMeSH, HMDB
HypothiocyaniteChEBI
Chemical FormulaCHNOS
Average Molecular Weight75.09
Monoisotopic Molecular Weight74.977884349
IUPAC Name(hydroxysulfanyl)formonitrile
Traditional Namecyanosulfoxylic acid
CAS Registry NumberNot Available
SMILES
OSC#N
InChI Identifier
InChI=1S/CHNOS/c2-1-4-3/h3H
InChI KeyZCZCOXLLICTZAH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocyanates
Sub ClassNot Available
Direct ParentThiocyanates
Alternative Parents
Substituents
  • Sulfenyl compound
  • So-thioperoxol
  • Thiocyanate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.93ALOGPS
logP0.35ChemAxon
logS-0.19ALOGPS
pKa (Strongest Acidic)11.97ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.01 m³·mol⁻¹ChemAxon
Polarizability5.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-cbb88d0f0c22744d614aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-f7a7bcf898c44fd7a75dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-12711117650ea7527312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-023113a0379555c51690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-9000000000-e6b998396d2c5773b445View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9000000000-b35bd047c03698b19d5cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-ed0388cc4e8680d3e19fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-9000000000-131cb52af4ee79a0ed7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-131cb52af4ee79a0ed7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-e010d396dd95ce012f8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-b1d947606d8698ba4a8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-b1d947606d8698ba4a8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-b1d947606d8698ba4a8bView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0012974
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029228
KNApSAcK IDNot Available
Chemspider ID111270
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHypothiocyanite
METLIN IDNot Available
PubChem Compound124985
PDB IDNot Available
ChEBI ID133907
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available