Quindoxin (CED0021315)

Record Information

Version

1.0

Creation Date

2016-05-22 05:32:17 UTC

Update Date

2026-08-24 23:07:34 UTC

Accession Number

CHEM018791

Identification

Common Name

Quindoxin

Class

Small Molecule

Description

Quindoxin is an organic compound with the chemical formula C8H6N2O2 and an average molecular weight of 162.15 g/mol. Quindoxin belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. It is categorized under the superclass of organoheterocyclic compounds. This substance has been identified in four recorded sources, including ceilings in building and construction, antibiotics within healthcare, pharmaceuticals and veterinary products, and electric switches and relays in electrical and electronic equipment. Recorded routes of exposure for quindoxin include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Dihydroxyquinoxaline	MeSH
Grofas	MeSH
Quindoxin hydride	MeSH
Quindoxin ion (1+)	MeSH
Quindoxin ion (1-)	MeSH
Quinoxaline 1,4-di-N-oxide	MeSH
Quinoxaline 1,4-dioxide	MeSH
Quinoxaline-di-N-oxide	MeSH
ICI-8173quindoxin	ChEMBL, HMDB
bayo N-Ox	HMDB
Celbar	HMDB
Chindoxin	HMDB
Chinoxalin-1,4-dioxid	HMDB
ICI 8173	HMDB
Quindoxin, ban, inn	HMDB
Quindoxina	HMDB
Quindoxine	HMDB
Quindoxinum	HMDB
Quinoxaline 1, 4-di-N-oxide	HMDB
Quinoxaline di-N-oxide	HMDB
Quinoxaline dioxide	HMDB
Quinoxaline, 1,4-dioxide	HMDB
Quinoxaline-1,4-dioxide copper(II) salt	HMDB
RD 2579	HMDB
Quindoxin	MeSH

Chemical Formula

C₈H₆N₂O₂

Average Molecular Mass

162.145 g/mol

Monoisotopic Mass

162.043 g/mol

CAS Registry Number

2423-66-7

IUPAC Name

1λ⁵,4λ⁵-quinoxaline-1,4-dione

Traditional Name

quindoxin

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 Key

CKIHZSGJPSDCNC-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
Pyrazinium
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	2.36 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-0.9	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.27 m³·mol⁻¹	ChemAxon
Polarizability	15.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03di-2900000000-bddeec849894a676c6f6	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-4558ef99c73f0865aff5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-72c7bcaae76af6a4a592	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001u-9400000000-2883d4ba293251dc7e0a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-d4fd89dd4dfddad5358d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-14005470683f643c83ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-4900000000-a1edb274265eeebce5a3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3fd3f930d26ee957274d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3fd3f930d26ee957274d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3fd3f930d26ee957274d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-245b05009ee1c93744d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-245b05009ee1c93744d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-245b05009ee1c93744d6	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1327.0	Log mg/kg	[750:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
495	Ceilings	Building & Construction	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	623.494
Click to view 3D structure	Tyrosinase	P07524	Streptomyces antibioticus	Predicted (SEA)	0.0778492
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	979.81
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	434.087
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	871.211
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	492.941
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	777.169
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	563.706
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	1631.56
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	1032.2
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	445.453
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2787.39
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	3067.73
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1402.53
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	909.201
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	9.26406
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	307.349
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	1366.95
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	209.882
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	3004.12
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	687.097
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	4023.64
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	3541.36
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4431.96
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	2519.9