ContaminantDB: Quinoxaline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 07:09:33 UTC

Update Date

2016-11-09 01:16:13 UTC

Accession Number

CHEM020500

Identification

Common Name

Quinoxaline

Class

Small Molecule

Description

A naphthyridine in which the nitrogens are at positions 1 and 4.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Benzodiazine	ChEBI
1,4-Diazanaphthalene	ChEBI
1,4-Naphthyridine	ChEBI
Benzo[a]pyrazine	ChEBI
Benzoparadiazine	ChEBI
Benzopyrazine	ChEBI
Chinoxalin	ChEBI

Chemical Formula

C₈H₆N₂

Average Molecular Mass

130.150 g/mol

Monoisotopic Mass

130.053 g/mol

CAS Registry Number

91-19-0

IUPAC Name

quinoxaline

Traditional Name

quinoxaline

SMILES

C1=CC=C2N=CC=NC2=C1

InChI Identifier

InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H

InChI Key

XSCHRSMBECNVNS-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Benzenoid
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

mancude organic heterobicyclic parent (CHEBI:36616 )
ortho-fused heteroarene (CHEBI:36616 )
naphthyridine (CHEBI:36616 )
Pesticides (C18575 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.85 g/L	ALOGPS
logP	1.12	ALOGPS
logP	1.3	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	1.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.45 m³·mol⁻¹	ChemAxon
Polarizability	13.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1900000000-d708a839538534544c8e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-004j-9400000000-1da4aebbf47c0f75fe7b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-5405c9d718df32195a89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-001i-1900000000-3d895dc94ed4a94f5de8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-001i-0900000000-409b6aba60f0fedab60c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0fai-4900000000-20965846b803274f1141	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-004j-9700000000-87bc4f09b711150cf605	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-001i-0900000000-2f12d5f134c053c82650	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0900000000-88d82ee86cfa6fc8cf08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-d4c7faab0f209a8c6868	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-9a25a5160e56001bedf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-001i-0900000000-64fc5c7ba5641e328378	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-001i-0900000000-8f8830c48ecfc45b09e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-e8440a99538ff6788bee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-e8440a99538ff6788bee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-5900000000-785f5a1f0621064009af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-1e0070fbaf842bf9302f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-1e0070fbaf842bf9302f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-482964a2e7ca4d67c932	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum