[2,2'-Bi-1H-indole]-3,3'-diol, disodium salt (CED0191538)

Record Information

Version

1.0

Creation Date

2026-04-04 18:53:47 UTC

Update Date

2026-04-04 18:53:47 UTC

SynCED ID

CED0191538

Secondary Accession Numbers

CHEM078323

Identification

Common Name

[2,2'-Bi-1H-indole]-3,3'-diol, disodium salt

Class

Small Molecule

Description

[2,2'-Bi-1H-indole]-3,3'-diol, disodium salt belongs to the indoles, a subclass of indoles and derivatives within the organic compounds. This organoheterocyclic compound has the chemical formula C16H10N2Na2O2 and an average molecular weight of 308.25 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₀N₂Na₂O₂

Average Molecular Mass

308.248 g/mol

Monoisotopic Mass

308.054 g/mol

CAS Registry Number

894-86-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Na+].[Na+].[O-]C1=C(NC2=CC=CC=C12)C1=C([O-])C2=CC=CC=C2N1

InChI Identifier

InChI=1/C16H10N2O2.2Na/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14;;/h1-8,19-20H;;/q;2*+1/p-2

InChI Key

CMSRLFLXFXUENW-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
2239.0 Log mg/kg [1300:4000]	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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000641	Foam Dyeing?Foam dyeing is a textile dyeing technique that utilizes a foaming agent to create a dye solution in a gaseous form, allowing for the application of dyes onto fabrics.	Textiles, leather & furnishings	PubChem
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	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	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.324 Statistical Significance 0.0905 Supporting Reference Compounds 686 E-value 704.224
Click to view 3D structure	Tryptophan 2,3-dioxygenase	P48775	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.387 Statistical Significance 0.0023 Supporting Reference Compounds 40 E-value 18.061
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.414 Statistical Significance 0.0522 Supporting Reference Compounds 332 E-value 406.062
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.361 Statistical Significance 0.0301 Supporting Reference Compounds 536 E-value 234.715
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.429 Statistical Significance 0.0071 Supporting Reference Compounds 146 E-value 55.0394
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.361 Statistical Significance 0.0129 Supporting Reference Compounds 225 E-value 100.348
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.351 Statistical Significance 0.1071 Supporting Reference Compounds 1157 E-value 833.609
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.387 Statistical Significance 0.088 Supporting Reference Compounds 906 E-value 684.995
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.361 Statistical Significance 0.0595 Supporting Reference Compounds 823 E-value 463.514
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.361 Statistical Significance 0.0722 Supporting Reference Compounds 955 E-value 562.461
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.333 Statistical Significance 0.0062 Supporting Reference Compounds 83 E-value 48.1108
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.364 Statistical Significance 0.0479 Supporting Reference Compounds 472 E-value 373.287
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.351 Statistical Significance 0.0862 Supporting Reference Compounds 715 E-value 670.982
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.361 Statistical Significance 0.0444 Supporting Reference Compounds 380 E-value 345.728
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.361 Statistical Significance 0.0587 Supporting Reference Compounds 565 E-value 457.286
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.387 Statistical Significance 0.0042 Supporting Reference Compounds 108 E-value 33.0081
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.387 Statistical Significance 0.1438 Supporting Reference Compounds 967 E-value 1119.16
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.429 Statistical Significance 0.1083 Supporting Reference Compounds 793 E-value 843.418
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.317 Statistical Significance 0.0727 Supporting Reference Compounds 541 E-value 565.964
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.353 Statistical Significance 0.1415 Supporting Reference Compounds 811 E-value 1101.72
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.361 Statistical Significance 0.0471 Supporting Reference Compounds 365 E-value 366.514
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.351 Statistical Significance 0.1968 Supporting Reference Compounds 1274 E-value 1531.99
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.351 Statistical Significance 0.1727 Supporting Reference Compounds 1017 E-value 1344.61
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.361 Statistical Significance 0.1131 Supporting Reference Compounds 953 E-value 880.708
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit beta	O14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.387 Statistical Significance 0.0788 Supporting Reference Compounds 389 E-value 613.374