Anethole trithione (CED0017629)

Record Information
Version1.0
Creation Date2016-05-22 05:51:36 UTC
Update Date2026-08-18 06:01:09 UTC
Accession NumberCHEM019150
Identification
Common NameAnethole trithione
ClassSmall Molecule
Description
Anethole trithione is an organic compound with the chemical formula $\text{C}_{10}\text{H}_{8}\text{OS}_{3}$ and an average molecular weight of 240.35 g/mol. Anethole trithione belongs to the anisoles, a subclass of phenol ethers within the organic compounds. This compound is classified as a benzenoid. The substance is identified as an inhibitor of the protein target Protein-glutamine gamma-glutamyltransferase 2 (TGM2). Regarding its environmental and commercial presence, anethole trithione is found in or released from 11 recorded sources. Within the category of electrical and electronic equipment, it is associated with electrodes, power cables, hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. In the realm of healthcare, pharmaceuticals, and veterinary products, it is linked to alimentary tract and metabolism products. It is also found in building and construction materials, specifically stairs and ramps. Furthermore, it appears in household cleaning and consumer products, including tobacco smoke filters, non-electric simulated smoking devices, and bleaching agents. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
AthenentolKegg
Anethol dithiolthioneMeSH
AnetholetrithioneMeSH
AnetholtrithionMeSH
AnetholtrithioneMeSH
AnisyldithiolthionineMeSH
Dithiolthione, anetholMeSH
FelvitenMeSH
HeporalMeSH
MucinolMeSH
SL 25MeSH
SL-25MeSH
SialorMeSH
SonicurMeSH
SulfarlemMeSH
SulfralemMeSH
TiotrifarMeSH
TrithioMeSH
TrithioanetholMeSH
Trithione, anetholeMeSH
TrithioparamethoxyphenylpropeneMeSH
Anethole trithioneMeSH
Solvay brand OF anethole trithioneMeSH
Kali brand OF anethole trithioneMeSH
Sanofi winthrop brand OF anethole trithioneMeSH
Chemical FormulaC10H8OS3
Average Molecular Mass240.350 g/mol
Monoisotopic Mass239.974 g/mol
CAS Registry Number532-11-6
IUPAC Name5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione
Traditional Namehalpen
SMILESCOC1=CC=C(C=C1)C1=CC(=S)SS1
InChI IdentifierInChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
InChI KeyKYLIZBIRMBGUOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,2-dithiole-3-thione
  • Heteroaromatic compound
  • 1,2-dithiole
  • Dithiole
  • Ether
  • Organoheterocyclic compound
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0088 g/LALOGPS
logP3.58ALOGPS
logP3.29ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.15 m³·mol⁻¹ChemAxon
Polarizability24.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-005i-4960000000-75d471556dd415c37ed2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-f2114664a80618a2a967Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-3907e691e8f5693e0590Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ta-1920000000-031a66a3f50a9676bd0cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-86c28717cbd7f8584c6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0930000000-b35131943f62eee80238Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6s-0900000000-4be4499290b481aa5d75Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-f7281200c9106e800732Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-f7281200c9106e800732Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0btc-1960000000-3ce92e7c59b473b2e941Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-edd7165ff06ac0f00d88Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-25f3df2ec19f1d4cec71Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5910000000-7ce7c4c8eb617dbd55d7Not 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
1017.0Log mg/kg[570:1800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
272Alimentary tract and metabolism productsHealthcare, pharmaceuticals & veterinary productsNot Available
500Stairs And RampsBuilding & ConstructionNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)38.9246
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)390.336
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)53.7938
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)43.6734
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)1322.19
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)391.27
Click to view 3D structureAryl hydrocarbon receptorO02747Oryctolagus cuniculusPredicted (SEA)8.71911
Click to view 3D structure2-heptyl-4(1H)-quinolone synthase PqsDA0A0C7ACN7Pseudomonas aeruginosaPredicted (SEA)41.1044
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)406.451
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)812.979
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)404.66
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)24.8339
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)121.678
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)98.9464
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)98.3236
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)291.935
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)377.257
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2342.48
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)761.755
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)1160.97
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)704.068
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)485.156
Protein-tyrosine kinase 2-beta structureClick to view 3D structureProtein-tyrosine kinase 2-betaQ14289HumansPredicted (SEA)1094.95
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)2283.94
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)123.702
Concentrations
Not Available
External Links
DrugBank IDDB13853
HMDB IDHMDB0248420
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAnethole trithione
Chemspider ID2109
ChEBI IDNot Available
PubChem Compound ID2194
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References