Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2019-11-26 03:04:37 UTC
Primary IDFDB011159
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,6,7,8-Tetrahydroquinoxaline
Description5,6,7,8-5,6,7,8-5,6,7,8-tetrahydroquinoxaline, also known as 5,6,7,8-5,6,7,8-tetrahydroquinoxaline or 5,6,7,8-5,6,7,8-tetrahydroquinoxaline, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 5,6,7,8-5,6,7,8-5,6,7,8-tetrahydroquinoxaline exists as a solid, possibly soluble (in water), and a moderately basic compound (based on its pKa) molecule. 5,6,7,8-5,6,7,8-5,6,7,8-tetrahydroquinoxaline is a bean, cereal, and cheese. 5,6,7,8-5,6,7,8-5,6,7,8-tetrahydroquinoxaline has been detected, but not quantified in, several different foods, such as cereals and cereal products, cocoa and cocoa products, coffee and coffee products, and nuts. This could make 5,6,7,8-5,6,7,8-tetrahydroquinoxaline a potential biomarker for the consumption of these foods.
CAS Number34413-35-9
Structure
Thumb
Synonyms
SynonymSource
5,6,7,8-Tetrahydro-quinoxalineHMDB
CyclohexapyrazineHMDB
FEMA 3321HMDB
TetrahydroquinoxalineHMDB
Quinoxaline, 5,6,7,8-tetrahydro-biospider
Predicted Properties
PropertyValueSource
Water Solubility42.6 g/LALOGPS
logP1.29ALOGPS
logP0.74ChemAxon
logS-0.5ALOGPS
pKa (Strongest Basic)1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.38 m³·mol⁻¹ChemAxon
Polarizability14.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10N2
IUPAC name5,6,7,8-tetrahydroquinoxaline
InChI IdentifierInChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2
InChI KeyXCZPDOCRSYZOBI-UHFFFAOYSA-N
Isomeric SMILESC1CCC2=C(C1)N=CC=N2
Average Molecular Weight134.1784
Monoisotopic Molecular Weight134.08439833
Classification
Description belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.61%; H 7.51%; N 20.88%DFC
Melting PointMp 29-30°DFC
Boiling PointBp 108-111°DFC
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 Indexn48D 1.6231DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-3900000000-21a3100a6a1b969bf3a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-8488e8d4156f9644bf9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-80a01f42708ef40682bcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9300000000-563eb106f34d86592e21JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-ce495fa4a12361cb030bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-b361b129a00df334d538JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1900000000-9cdaf721a18c26510dc7JSpectraViewer
ChemSpider ID33794
ChEMBL IDCHEMBL3182352
KEGG Compound IDNot Available
Pubchem Compound ID36822
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33154
CRC / DFC (Dictionary of Food Compounds) IDGBW08-G:GBW08-G
EAFUS ID3638
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035871
SuperScent IDNot Available
Wikipedia IDNot Available
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
Flavours
FlavorCitations
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roasted
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cereal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chip
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference