2-Methoxycanthin-6-one (CHEM034198)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:44:19 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034198
Identification
Common Name2-Methoxycanthin-6-one
ClassSmall Molecule
DescriptionConstituent of Allium cepa (onion). S-Propyl thiosulfate is found in garden onion and onion-family vegetables.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
S-Propyl thiosulfuric acidGenerator
S-Propyl thiosulphateGenerator
S-Propyl thiosulphuric acidGenerator
2-Methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one, 9ciHMDB
2-Methoxy-canthin-6-oneMeSH, HMDB
2-Methoxycanthin-6-oneMeSH
Chemical FormulaC15H10N2O2
Average Molecular Mass250.252 g/mol
Monoisotopic Mass250.074 g/mol
CAS Registry Number116353-93-6
IUPAC Name7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Traditional Name7-methoxy-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILESCOC1=NC2=C3N(C4=CC=CC=C4C3=C1)C(=O)C=C2
InChI IdentifierInChI=1S/C15H10N2O2/c1-19-13-8-10-9-4-2-3-5-12(9)17-14(18)7-6-11(16-13)15(10)17/h2-8H,1H3
InChI KeyCDWAXMGQLZGHDU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic thiosulfuric acids and derivatives
Sub ClassS-alkyl thiosulfates
Direct ParentS-alkyl thiosulfates
Alternative Parents
Substituents
  • S-alkyl thiosulfate
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility0.084 g/LALOGPS
logP2.93ALOGPS
logP2.25ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)1.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.12 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity71.27 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1290000000-fd9a37e6ed952ffd1a02Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-1ea0d90d2baf66524f9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-dda97fbb04fee10f68dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-0920000000-7beb25689d6f03048ebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-297c1a3a929bebf819c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-4dd2d3c074263ffe8565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00r6-0690000000-d4380b0a64ba4e3cbde3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-6971a302c8bdd54e5834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-6971a302c8bdd54e5834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-c195d321fa1655d95fe6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-01844139d9a1e29fbe91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-01844139d9a1e29fbe91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-0790000000-f424cae1c8a12a9a6ea7Spectrum
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 IDHMDB0041066
FooDB IDFDB020941
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2341095
ChEBI IDNot Available
PubChem Compound ID3083960
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.