2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt (CED0169087)

Record Information

Version

1.0

Creation Date

2026-04-05 17:50:04 UTC

Update Date

2026-04-05 17:50:04 UTC

SynCED ID

CED0169087

Secondary Accession Numbers

CHEM105411

Identification

Common Name

2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt

Class

Small Molecule

Description

2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the chemical formula C20H8Br2N2O9.2Na.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₈Br₂N₂O₉.₂Na

Average Molecular Mass

Not Available

Monoisotopic Mass

Not Available

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C20H8Br2N2O9.2Na/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2

InChI Key

GYYTYUGGVBYJHE-UHFFFAOYSA-L

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
2774.0 Log mg/kg [1600:4900]	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
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Protein translocase subunit SecA 2	Q2FUW6	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.507 Statistical Significance 0.0187 Supporting Reference Compounds 128 E-value 145.578
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.246 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.2825
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.319 Statistical Significance 0.0845 Supporting Reference Compounds 205 E-value 658.059
Click to view 3D structure	Thiosulfate sulfurtransferase	Q16762	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.507 Statistical Significance 8.90e-04 Supporting Reference Compounds 15 E-value 6.92858
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.247 Low confidence Statistical Significance 0.1946 Supporting Reference Compounds 343 E-value 1515.18
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.319 Statistical Significance 0.2738 Supporting Reference Compounds 425 E-value 2131.59
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.247 Low confidence Statistical Significance 0.0696 Supporting Reference Compounds 58 E-value 541.675
Click to view 3D structure	Protein S100-A4	P26447	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.279 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 8 E-value 18.2167
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.279 Low confidence Statistical Significance 0.0584 Supporting Reference Compounds 45 E-value 454.639
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.319 Statistical Significance 0.0569 Supporting Reference Compounds 78 E-value 443.273
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.221 Low confidence Statistical Significance 0.3898 Supporting Reference Compounds 296 E-value 3034.72
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.244 Low confidence Statistical Significance 0.112 Supporting Reference Compounds 108 E-value 871.678
Click to view 3D structure	Protein translocase subunit SecA 1	O06446	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.316 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.319 Statistical Significance 0.1001 Supporting Reference Compounds 70 E-value 779.037
Click to view 3D structure	Zinc finger protein mex-5	Q9XUB2	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.224 Low confidence Statistical Significance 0.0768 Supporting Reference Compounds 88 E-value 597.571
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.208 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 18.8395
Click to view 3D structure	Perilipin-1	O60240	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.235 Low confidence Statistical Significance 0.0661 Supporting Reference Compounds 47 E-value 514.35
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.261 Low confidence Statistical Significance 0.2647 Supporting Reference Compounds 115 E-value 2060.98
Click to view 3D structure	Hepatocyte nuclear factor 4-alpha	P41235	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.235 Low confidence Statistical Significance 0.0459 Supporting Reference Compounds 37 E-value 357.172
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.262 Low confidence Statistical Significance 0.2589 Supporting Reference Compounds 117 E-value 2015.75
Click to view 3D structure	Envelope glycoprotein gp160	Q6QLK5	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.223 Low confidence Statistical Significance 0.0606 Supporting Reference Compounds 40 E-value 472.156
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.228 Low confidence Statistical Significance 0.8281 Supporting Reference Compounds 1274 E-value 6446.85
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.212 Low confidence Statistical Significance 0.2454 Supporting Reference Compounds 116 E-value 1910.26
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.262 Low confidence Statistical Significance 0.3652 Supporting Reference Compounds 166 E-value 2843.29