Barium bis[5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)azo]benzenesulphonate] (CED0119231)

Record Information
Version1.0
Creation Date2026-04-05 01:01:49 UTC
Update Date2026-08-29 06:15:26 UTC
Accession NumberCHEM087642
Identification
Common NameBarium bis[5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)azo]benzenesulphonate]
ClassSmall Molecule
Description
Barium bis[5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)azo]benzenesulphonate] belongs to the naphthols and derivatives, a subclass of naphthalenes within the organic compounds. With an average molecular weight of 916.99 g/mol, Barium bis[5-chloro-4-ethyl-2-[(2-hydroxy-1-naphthyl)azo]benzenesulphonate] is a heavy molecule. Its chemical formula is C18H15ClN2O4S. This compound has been identified in or released from 19 recorded sources across multiple sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and general drinking water. It occurs in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, it is present in wastewater, unspecified wastewater, mine wastewater, and wastewater treatment effluent. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically appearing in water heaters and water coolers. It is also found in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in agriculture and land management through irrigation water, along with two other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H15ClN2O4S
Average Molecular Mass916.990 g/mol
Monoisotopic Mass390.044 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC1=CC(=C(C=C1Cl)S(=O)(=O)O)N=NC2=C(C=CC3=CC=CC=C32)O
InChI IdentifierInChI=1/2C18H15ClN2O4S.Ba/c2*1-2-11-9-15(17(10-14(11)19)26(23,24)25)20-21-18-13-6-4-3-5-12(13)7-8-16(18)22;/h2*3-10,22H,2H2,1H3,(H,23,24,25);/q;;+2/p-2
InChI KeyXUDYBFMSKKDOQA-UHFFFAOYSA-L
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6889.0Log mg/kg[3900:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)22.187
Casein kinase II subunit alpha structureClick to view 3D structureCasein kinase II subunit alphaP68400HumansPredicted (SEA)2579.85
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)68.1959
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)195.713
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)597.415
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)29.5049
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)12.923
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)470.443
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)59.6325
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)1494.47
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2015.91
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)154.453
Receptor-type tyrosine-protein phosphatase alpha structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase alphaP18433HumansPredicted (SEA)52.3925
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)127.595
Receptor-type tyrosine-protein phosphatase beta structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase betaP23467HumansPredicted (SEA)64.6149
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)294.581
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)90.2272
Click to view 3D structureP2X purinoceptor 2Q9UBL9HumansPredicted (SEA)183.491
Alpha-(1,6)-fucosyltransferase structureClick to view 3D structureAlpha-(1,6)-fucosyltransferaseQ9BYC5HumansPredicted (SEA)0.778492
Click to view 3D structureSentrin-specific protease 3Q9H4L4HumansPredicted (SEA)1.08989
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)356.394
Click to view 3D structureTransitional endoplasmic reticulum ATPaseQ01853Mus musculusPredicted (SEA)2.49118
Click to view 3D structureATP phosphoribosyltransferaseP9WMN1Mycobacterium tuberculosisPredicted (SEA)5.60514
Sentrin-specific protease 2 structureClick to view 3D structureSentrin-specific protease 2Q9HC62HumansPredicted (SEA)15.2584
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)481.887
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available