2-[hydroxy-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]-4-methoxyphenol (CED0251904)

Record Information

Version

1.0

Creation Date

2026-08-28 17:31:09 UTC

Update Date

2026-08-28 17:31:09 UTC

SynCED ID

CED0251904

Secondary Accession Numbers

CHEM296535

Identification

Common Name

2-[hydroxy-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]-4-methoxyphenol

Class

Small Molecule

Description

2-[hydroxy-(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]-4-methoxyphenol belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. It is classified as an organoheterocyclic compound with the formula C16H14N2O5 and an average molecular weight of 314.29 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄N₂O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

314.090 g/mol

CAS Registry Number

98414-54-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=CC(=C(C=C1)O)C(C2=C[N+](=O)C3=CC=CC=C3N2[O-])O

InChI Identifier

InChI=1S/C16H14N2O5/c1-23-10-6-7-15(19)11(8-10)16(20)14-9-17(21)12-4-2-3-5-13(12)18(14)22/h2-9,16,19-20H,1H3

InChI Key

OUPMUGIXWNVDSN-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3859.0 Log mg/kg [2200:6900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.293 Low confidence Statistical Significance 0.0169 Supporting Reference Compounds 57 E-value 131.409
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.293 Low confidence Statistical Significance 0.014 Supporting Reference Compounds 40 E-value 108.989
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.293 Low confidence Statistical Significance 0.0258 Supporting Reference Compounds 136 E-value 200.617
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.293 Low confidence Statistical Significance 0.0486 Supporting Reference Compounds 201 E-value 378.659
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.27 Low confidence Statistical Significance 0.0784 Supporting Reference Compounds 296 E-value 610.26
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.274 Low confidence Statistical Significance 0.0708 Supporting Reference Compounds 126 E-value 550.939
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.311 Statistical Significance 0.1655 Supporting Reference Compounds 406 E-value 1288.64
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.274 Low confidence Statistical Significance 0.0924 Supporting Reference Compounds 139 E-value 719.482
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.311 Statistical Significance 0.1032 Supporting Reference Compounds 234 E-value 803.793
Click to view 3D structure	Cytochrome P450 2D4	Q64680	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 1 E-value 5.76084
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.293 Low confidence Statistical Significance 0.0426 Supporting Reference Compounds 106 E-value 331.56
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.27 Low confidence Statistical Significance 0.0302 Supporting Reference Compounds 93 E-value 235.338
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.26 Low confidence Statistical Significance 0.1656 Supporting Reference Compounds 400 E-value 1288.95
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.26 Low confidence Statistical Significance 0.143 Supporting Reference Compounds 292 E-value 1113.09
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.258 Low confidence Statistical Significance 0.0698 Supporting Reference Compounds 118 E-value 543.31
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.254 Low confidence Statistical Significance 0.0137 Supporting Reference Compounds 43 E-value 106.576
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.271 Low confidence Statistical Significance 0.2848 Supporting Reference Compounds 553 E-value 2217.38
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.254 Low confidence Statistical Significance 0.108 Supporting Reference Compounds 200 E-value 840.46
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.298 Low confidence Statistical Significance 0.184 Supporting Reference Compounds 487 E-value 1432.35
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.262 Low confidence Statistical Significance 0.04 Supporting Reference Compounds 75 E-value 311.085
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.293 Low confidence Statistical Significance 0.0787 Supporting Reference Compounds 205 E-value 612.362
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.247 Low confidence Statistical Significance 0.1317 Supporting Reference Compounds 258 E-value 1025.27
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.293 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 50 E-value 118.019
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.282 Low confidence Statistical Significance 0.2942 Supporting Reference Compounds 861 E-value 2290.64
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.282 Low confidence Statistical Significance 0.3512 Supporting Reference Compounds 1103 E-value 2734.22