Calcium 4-[2-(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate (CED0073128)

Record Information
Version1.0
Creation Date2026-04-06 04:25:35 UTC
Update Date2026-05-20 17:24:05 UTC
Accession NumberCHEM117496
Identification
Common NameCalcium 4-[2-(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate
ClassSmall Molecule
Description
Calcium 4-[2-(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate is an organic compound with the chemical formula $\text{C}_{18}\text{H}_{12}\text{N}_2\text{O}_6\text{S}$ and an average molecular weight of 424.44 g/mol. Calcium 4-[2-(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate belongs to the naphthalenecarboxylic acids and derivatives, a subclass of naphthalenes within the organic compounds. This substance has been identified in or released from 19 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. In the context of drinking water and water supply, it has been detected in drinking water, tap water, bottled water, and desalinated water. It is also present in wastewater, sanitation, and biosolids, specifically within industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, the compound is associated with appliances, HVAC, and refrigerants, such as water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is found in bilge water and ballast water, while in agriculture and land management, it appears in irrigation water. Two further sectors have also been recorded as sources. Human exposure to this compound may occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H12N2O6S
Average Molecular Mass424.440 g/mol
Monoisotopic Mass384.042 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[Ca++].CC1=CC(=C(NN=C2C(=O)C(=CC3=CC=CC=C23)C([O-])=O)C=C1)S([O-])(=O)=O
InChI IdentifierInChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2
InChI KeyWANIKCLUTOABTP-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
6843.0Log mg/kg[3800:12000]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
490Personal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)17.5939
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)20.5522
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)10.821
P2Y purinoceptor 12 structureClick to view 3D structureP2Y purinoceptor 12Q9H244HumansPredicted (SEA)19.3066
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)42.7392
Click to view 3D structureP2Y purinoceptor 6Q15077HumansPredicted (SEA)13.3901
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)112.959
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)58.6983
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)25.5345
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)62.5908
Click to view 3D structure5'-nucleotidaseP21588Rattus norvegicusPredicted (SEA)32.3853
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)243.357
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)243.357
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)506.565
Click to view 3D structureHexokinase HKDC1Q2TB90HumansPredicted (SEA)40.9487
Click to view 3D structureP2Y purinoceptor 6Q63371Rattus norvegicusPredicted (SEA)11.7552
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)128.607
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)21.8756
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)320.194
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)13.3122
Click to view 3D structureP2X purinoceptor 1P47824Rattus norvegicusPredicted (SEA)20.7079
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)208.792
Click to view 3D structureSentrin-specific protease 6Q9GZR1HumansPredicted (SEA)217.121
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1059.76
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM10P87108Saccharomyces cerevisiae S288cPredicted (SEA)167.532
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available