Sulisobenzone (CED0019520)

Record Information
Version1.0
Creation Date2016-05-19 03:52:19 UTC
Update Date2026-05-14 19:07:41 UTC
Accession NumberCHEM012250
Identification
Common NameSulisobenzone
ClassSmall Molecule
Description
Sulisobenzone is an organic compound with the chemical formula C14H12O6S and an average molecular weight of 308.30 g/mol. Sulisobenzone belongs to the benzophenones, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a UV stabilizer and a fragrance. The substance has been identified in 39 recorded sources across various sectors. Within electrical and electronic equipment, it is found in antennas, coils, discharge lamps, electric hearing aids, and electric switches, among eight other items. In the context of water and aquatic systems, it is present in drinking water, tap water, bottled water, and desalinated water, as well as in groundwater, surface water, seawater, and freshwater. It is also detected in wastewater, sanitation, and biosolids, including industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Furthermore, sulisobenzone is found in household cleaning and consumer products such as bleaching agents, cigar cigarettes, non electric simulated smoking devices, and tobacco smoke filters. In the building and construction sector, it is associated with fencing, roofs, and waterproofing sprays, along with five additional sectors. Recorded exposure routes for this compound include inhalation, oral ingestion, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
SungardKegg
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonateGenerator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonateGenerator
5-Benzoyl-4-hydroxy-2-methoxybenzenesulphonic acidGenerator
UvalMeSH
Benzophenone-4MeSH
BP-4 BenzophenoneMeSH
SulisobenzoneMeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene sulfonic acidMeSH
Sulisobenzone, monosodium saltMeSH
2-Hydroxy-4-methoxybenzophenone-5-sulfonic acidMeSH
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonateGenerator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonateGenerator
5-Benzoyl-4-hydroxy-2-methoxybenzene-1-sulphonic acidGenerator
Chemical FormulaC14H12O6S
Average Molecular Mass308.300 g/mol
Monoisotopic Mass308.035 g/mol
CAS Registry Number4065-45-6
IUPAC Name5-benzoyl-4-hydroxy-2-methoxybenzene-1-sulfonic acid
Traditional Namesungard
SMILESCOC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
InChI KeyCXVGEDCSTKKODG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • Benzenesulfonate
  • Methoxyphenol
  • Benzenesulfonyl group
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Phenoxy compound
  • Aryl ketone
  • Benzoyl
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Ketone
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP0.39ALOGPS
logP2.8ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.7 m³·mol⁻¹ChemAxon
Polarizability29.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a6u-0791000000-3063f65eea7566b3ae7aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-b7570e368c88fbc8d642Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0059000000-b9a35ff3e9d6a406e10dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03gi-7590000000-b7afd1d3d333b910051dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-c154c7f2b1e4927895e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-c154c7f2b1e4927895e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-06a746f7069331a7e1ebNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-630b349ace208ebc90acNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0039000000-2906928c028576eb0991Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0049000000-ad08ab192ca26f47f98fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-0397000000-664b396d8f30a365ead8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-8dc68cc76290562b60d2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0900000000-975a13104ccda4ea176eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0059000000-a88f88de68815d3070f5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03gi-7590000000-4f5d9e1637a90970e099Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03gi-7590000000-385f44aca37892537438Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001r-0890000000-f4fd8136a26013c432fdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0090000000-278b808cc70b114cac92Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0059000000-fd3dcb24e8566dba4b23Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-4390000000-e69f28ee0c53ef57486dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-05564f9bd798690631c1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-0094000000-a0290cde46d448454521Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0039000000-88b1172e8e5175a0c662Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a59-0397000000-e60e1bf418d70dbdd166Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-c154c7f2b1e4927895e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-06a746f7069331a7e1ebNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-630b349ace208ebc90acNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0039000000-13a6ca57e3c822dd6f19Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-4390000000-2666d5a249e615e8079dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-9470000000-de0024d87bff60f53677Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-2192000000-544b314bbeb538b22c15Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0019000000-3fa05adb36a8a211947bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9320000000-43357a79ea13b5015cd5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-0009000000-ec23f69c2d6e1aab87ccNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0359000000-dcd8322ac4ca28ca0aedNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0962000000-1b01156ebec68a4e73a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-2910000000-3c5c85366cca49fbe0e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0019000000-b3bedc3f35c94860cb30Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-2398000000-2f40e6754719be3828ecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0umi-6970000000-13ba1f8e1e0ea6d533a5Not AvailableView Spectrum
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
3660.0Log mg/kg[2100:6500]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
233BrushesPersonal care & cosmeticsNot 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
496FencingBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
532SelectorsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
551Processing FishFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)74.4239
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)178.119
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)163.483
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)147.135
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)239.231
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)112.181
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)104.24
Click to view 3D structureInhibitor of growth protein 2Q9H160HumansPredicted (SEA)7.86277
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)89.1374
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)262.118
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)149.471
Click to view 3D structureTranscription factor p65Q04207Mus musculusPredicted (SEA)8.64126
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1127.8
Click to view 3D structureBifunctional protein GlmUC3SLB7Escherichia coliPredicted (SEA)25.7681
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)125.259
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)648.484
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)12.2223
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)98.635
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)42.9728
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)165.118
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM23P32897Saccharomyces cerevisiae S288cPredicted (SEA)53.5603
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)110.079
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)55.4286
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)220.625
Click to view 3D structureMitochondrial import inner membrane translocase subunit TIM10P87108Saccharomyces cerevisiae S288cPredicted (SEA)28.0257
Concentrations
Not Available
External Links
DrugBank IDDB11185
HMDB IDHMDB0258614
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulisobenzone
Chemspider ID18829
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References