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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:43 UTC
Update Date2023-02-21 17:22:48 UTC
HMDB IDHMDB0032927
Secondary Accession Numbers
  • HMDB32927
Metabolite Identification
Common NameQuindoxin
DescriptionQuindoxin, also known as grofas or quindoxin hydride, belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on Quindoxin.
Structure
Data?1677000167
Synonyms
ValueSource
1,4-DihydroxyquinoxalineMeSH
GrofasMeSH
Quindoxin hydrideMeSH
Quindoxin ion (1+)MeSH
Quindoxin ion (1-)MeSH
Quinoxaline 1,4-di-N-oxideMeSH
Quinoxaline 1,4-dioxideMeSH
Quinoxaline-di-N-oxideMeSH
ICI-8173quindoxinChEMBL, HMDB
bayo N-OxHMDB
CelbarHMDB
ChindoxinHMDB
Chinoxalin-1,4-dioxidHMDB
ICI 8173HMDB
Quindoxin, ban, innHMDB
QuindoxinaHMDB
QuindoxineHMDB
QuindoxinumHMDB
Quinoxaline 1, 4-di-N-oxideHMDB
Quinoxaline di-N-oxideHMDB
Quinoxaline dioxideHMDB
Quinoxaline, 1,4-dioxideHMDB
Quinoxaline-1,4-dioxide copper(II) saltHMDB
RD 2579HMDB
QuindoxinMeSH
Chemical FormulaC8H6N2O2
Average Molecular Weight162.1454
Monoisotopic Molecular Weight162.042927446
IUPAC Name1λ⁵,4λ⁵-quinoxaline-1,4-dione
Traditional Namequindoxin
CAS Registry Number2423-66-7
SMILES
O=N1=CC=N(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C8H6N2O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChI KeyCKIHZSGJPSDCNC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Benzenoid
  • Pyrazinium
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point241 - 243 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.36 g/LALOGPS
logP-0.59ALOGPS
logP-0.9ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.27 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.36531661259
DarkChem[M-H]-131.24131661259
DeepCCS[M-2H]-162.49130932474
DeepCCS[M+Na]+138.030932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-130.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuindoxinO=N1=CC=N(=O)C2=CC=CC=C122367.7Standard polar33892256
QuindoxinO=N1=CC=N(=O)C2=CC=CC=C121576.4Standard non polar33892256
QuindoxinO=N1=CC=N(=O)C2=CC=CC=C121823.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quindoxin GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-bddeec849894a676c6f62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quindoxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quindoxin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 10V, Positive-QTOFsplash10-03di-0900000000-4558ef99c73f0865aff52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 20V, Positive-QTOFsplash10-03di-0900000000-72c7bcaae76af6a4a5922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 40V, Positive-QTOFsplash10-001u-9400000000-2883d4ba293251dc7e0a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 10V, Negative-QTOFsplash10-03di-0900000000-d4fd89dd4dfddad5358d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 20V, Negative-QTOFsplash10-03di-0900000000-14005470683f643c83ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 40V, Negative-QTOFsplash10-08fr-4900000000-a1edb274265eeebce5a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 10V, Positive-QTOFsplash10-03di-0900000000-3fd3f930d26ee957274d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 20V, Positive-QTOFsplash10-03di-0900000000-3fd3f930d26ee957274d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 40V, Positive-QTOFsplash10-03di-0900000000-3fd3f930d26ee957274d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 10V, Negative-QTOFsplash10-03di-0900000000-245b05009ee1c93744d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 20V, Negative-QTOFsplash10-03di-0900000000-245b05009ee1c93744d62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quindoxin 40V, Negative-QTOFsplash10-03di-0900000000-245b05009ee1c93744d62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010912
KNApSAcK IDNot Available
Chemspider ID65059
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72073
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .