Tin, dioctylbis(2,4-pentanedionato-κO2,κO4)- (CED0131091)

Record Information
Version1.0
Creation Date2026-04-05 16:20:23 UTC
Update Date2026-04-05 16:20:23 UTC
Accession NumberCHEM104563
Identification
Common NameTin, dioctylbis(2,4-pentanedionato-κO2,κO4)-
ClassSmall Molecule
Description
Tin, dioctylbis(2,4-pentanedionato-κO2,κO4)- belongs to the phenol esters, a class of benzenoids within the organic compounds. This compound has the chemical formula C15H21O5S. The substance has been identified in or released from 19 recorded sources. These sources include aquatic systems and sediments, specifically seawater, freshwater, groundwater, and surface water. It is also found in drinking water and water supply systems, including tap water, bottled water, desalinated water, and drinking water. Within wastewater, sanitation, and biosolids, the compound appears in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Marine, shipping, and aquaculture sources include bilge water and ballast water, while agriculture and land management sources include irrigation water. The compound is also linked to two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H21O5S
Average Molecular MassNot Available
Monoisotopic Mass313.111 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)/p-1
InChI KeyYIMYUGFRPUNGOM-UHFFFAOYSA-M
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 ValuesNot 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
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)311.786
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)310.618
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)222.804
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)265.466
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)268.346
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)289.833
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)549.693
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)450.825
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)338.099
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)180.299
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)335.842
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)624.039
Click to view 3D structureMacrophage metalloelastaseP34960Mus musculusPredicted (SEA)56.7521
Matrix metalloproteinase-16 structureClick to view 3D structureMatrix metalloproteinase-16P51512HumansPredicted (SEA)104.084
Meprin A subunit beta structureClick to view 3D structureMeprin A subunit betaQ16820HumansPredicted (SEA)43.5956
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)456.196
A disintegrin and metalloproteinase with thrombospondin motifs 4 structureClick to view 3D structureA disintegrin and metalloproteinase with thrombospondin motifs 4O75173HumansPredicted (SEA)200.695
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)184.97
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)192.599
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)895.655
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)256.513
Myeloblastin structureClick to view 3D structureMyeloblastinP24158HumansPredicted (SEA)52.8596
Click to view 3D structureProthrombinP00735Bos taurusPredicted (SEA)592.51
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)1469.01
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)1861.14
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available