Zaltoprofen (CED0012744)

Record Information
Version1.0
Creation Date2016-05-22 06:58:45 UTC
Update Date2026-08-19 18:42:35 UTC
Accession NumberCHEM020285
Identification
Common NameZaltoprofen
ClassSmall Molecule
Description
Zaltoprofen is an organic compound with the chemical formula C17H14O3S and an average molecular weight of 298.36 g/mol. Zaltoprofen belongs to the dibenzothiepins, a subclass of benzothiepins within the organic compounds. It is further categorized under the superclass of organoheterocyclic compounds. The compound is found in or released from 17 recorded sources. Within the category of electrical and electronic equipment, it is associated with electrodes, electric switches, amplifiers, conductive bodies characterized by the conductive materials, conductors, and electrically stimulated smoking devices, among four other sources. In the domain of household cleaning and consumer products, it is linked to soap dispensers, soap detergents, bleaching agents, tobacco product cases, and perfumes within detergents and soaps, as well as one additional source. Furthermore, Zaltoprofen is identified in sources related to food, food processing and cookware, specifically in the areas of food preservation and the preparation of wine or sparkling wine.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CN 100Kegg
PeonKegg
Zaltoprofen tabletsHMDB
2-(6-oxo-5H-Benzo[b][1]benzothiepin-3-yl)propanoateHMDB
10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,F)thiepin-2-acetic acidHMDB
2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-yl}propanoateHMDB
Chemical FormulaC17H14O3S
Average Molecular Mass298.360 g/mol
Monoisotopic Mass298.066 g/mol
CAS Registry Number74711-43-6
IUPAC Name2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid
Traditional Name2-{10-oxo-2-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-6-yl}propanoic acid
SMILESCC(C(O)=O)C1=CC=C2SC3=C(C=CC=C3)C(=O)CC2=C1
InChI IdentifierInChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
InChI KeyMUXFZBHBYYYLTH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiepins
Sub ClassDibenzothiepins
Direct ParentDibenzothiepins
Alternative Parents
Substituents
  • Dibenzothiepin
  • Diarylthioether
  • Aryl thioether
  • Aryl ketone
  • Aryl alkyl ketone
  • Benzenoid
  • Vinylogous thioester
  • Ketone
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.014 g/LALOGPS
logP3.55ALOGPS
logP3.76ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.67ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity83.69 m³·mol⁻¹ChemAxon
Polarizability31.16 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-000b-0920000000-e9f7b1667e27dac64f81Not 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 LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-0090000000-bd24b03c5e769a12cd97Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zir-0290000000-db7e773c83171dc98c85Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-2920000000-b77b938aa2a51f4673e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0090000000-4df3408a6bfe3e40c91dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udj-0090000000-0a2ab960ae29a0cfba42Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054n-8960000000-04829627606823287b9aNot 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
250.0Log mg/kg[140:450]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)13.2344
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)23.2769
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)10.4318
Click to view 3D structureProstaglandin G/H synthase 1Q63921Rattus norvegicusPredicted (SEA)0.467095
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)11.7552
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)10.4318
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)1.55698
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)12.378
Click to view 3D structureDNA helicase IVP15038Escherichia coli K-12Predicted (SEA)1.40129
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)579.12
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)584.258
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)742.526
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)437.824
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)539.651
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)757.473
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1539.0
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)350.399
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)649.73
Click to view 3D structurePalmitoleoyl-protein carboxylesterase NOTUMQ8R116Mus musculusPredicted (SEA)3.58106
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)105.875
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)797.877
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)1388.44
Click to view 3D structureSolute carrier family 22 member 6O35956Rattus norvegicusPredicted (SEA)3.58106
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)645.292
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)3.65891
Concentrations
Not Available
External Links
DrugBank IDDB06737
HMDB IDHMDB0259983
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkZaltoprofen
Chemspider ID5518
ChEBI IDNot Available
PubChem Compound ID5720
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.