Sodium bromophenol Blue (CED0001362)

Record Information

Version

1.0

Creation Date

2026-04-06 01:14:33 UTC

Update Date

2026-05-20 19:39:45 UTC

SynCED ID

CED0001362

Secondary Accession Numbers

CHEM114159

Identification

Common Name

Sodium bromophenol Blue

Class

Small Molecule

Description

Sodium bromophenol Blue belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C19H9Br4NaO5S. With an average molecular weight of 691.94 g/mol, Sodium bromophenol Blue is a heavy molecule.

Contaminant Type

Phenolic Antioxidant

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₉Br₄NaO₅S

Average Molecular Mass

691.940 g/mol

Monoisotopic Mass

687.680 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Na+].OC1=CC(Br)=C(C(C2=CC=CC=C2S([O-])(=O)=O)=C2C(Br)=CC(=O)C=C2Br)C(Br)=C1

InChI Identifier

InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(24)6-13(21)18(12)17(19-14(22)7-10(25)8-15(19)23)11-3-1-2-4-16(11)29(26,27)28;/h1-8,24H,(H,26,27,28);/q;+1/p-1

InChI Key

LNYRQUVFLCYJCJ-UHFFFAOYSA-M

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
2126.0 Log mg/kg [1200:3800]	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
CEDs000491		Industrial manufacturing & chemical processing	Not Available
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

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	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.313 Statistical Significance 0.0021 Supporting Reference Compounds 36 E-value 16.3483
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.313 Statistical Significance 0.004 Supporting Reference Compounds 49 E-value 30.8283
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.313 Statistical Significance 0.004 Supporting Reference Compounds 31 E-value 31.1397
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.313 Statistical Significance 0.0044 Supporting Reference Compounds 38 E-value 34.5651
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.313 Statistical Significance 0.0024 Supporting Reference Compounds 38 E-value 18.4503
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.313 Statistical Significance 0.0076 Supporting Reference Compounds 44 E-value 58.9319
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.313 Statistical Significance 0.0042 Supporting Reference Compounds 21 E-value 32.8524
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.313 Statistical Significance 0.0016 Supporting Reference Compounds 12 E-value 12.6894
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.29 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 42 E-value 137.949
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.4334
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.234 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 18 E-value 41.9607
Click to view 3D structure	Dual specificity protein phosphatase 5	Q16690	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Nucleoside triphosphate diphosphohydrolase 3	A6I415	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 8.70e-04 Supporting Reference Compounds 2 E-value 6.77288
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.224 Low confidence Statistical Significance 0.3955 Supporting Reference Compounds 472 E-value 3079.17
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.224 Low confidence Statistical Significance 0.3446 Supporting Reference Compounds 407 E-value 2682.53
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.224 Low confidence Statistical Significance 0.3514 Supporting Reference Compounds 372 E-value 2735.54
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.224 Low confidence Statistical Significance 0.3265 Supporting Reference Compounds 332 E-value 2541.93
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.22 Low confidence Statistical Significance 0.2783 Supporting Reference Compounds 242 E-value 2166.39
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.22 Low confidence Statistical Significance 0.1618 Supporting Reference Compounds 157 E-value 1259.91
Click to view 3D structure	Lymphotoxin-alpha	P01374	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.27 Low confidence Statistical Significance 0.7586 Supporting Reference Compounds 1029 E-value 5905.72
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.22 Low confidence Statistical Significance 0.1886 Supporting Reference Compounds 151 E-value 1468.31
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.22 Low confidence Statistical Significance 0.2519 Supporting Reference Compounds 193 E-value 1960.94
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.231 Low confidence Statistical Significance 0.4978 Supporting Reference Compounds 400 E-value 3875.41
Click to view 3D structure	Acetolactate synthase	Q8S3J0	Bromus tectorum	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0207 Supporting Reference Compounds 1 E-value 161.148