[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate (CED0122443)

Record Information
Version1.0
Creation Date2026-08-22 07:22:39 UTC
Update Date2026-08-22 07:22:39 UTC
Accession NumberCHEM211297
Identification
Common Name[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
ClassSmall Molecule
Description
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate belongs to the butyrophenones, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C27H27NO3S and an average molecular weight of 445.60 g/mol. It has been found in or released from two recorded sources: electrical and electronic equipment, specifically antennas and gas filled discharge tubes with solid cathodes.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H27NO3S
Average Molecular Mass445.600 g/mol
Monoisotopic Mass445.171 g/mol
CAS Registry Number253585-83-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
InChI KeyLOCXTTRLSIDGPS-UHFFFAOYSA-N
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
2469.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)19.618
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)10.7432
Krueppel-like factor 5 structureClick to view 3D structureKrueppel-like factor 5Q13887HumansPredicted (SEA)11.5217
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)105.486
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)9.809
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)105.486
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)111.48
Click to view 3D structureFe(3+)-Zn(2+) purple acid phosphataseP80366Phaseolus vulgarisPredicted (SEA)18.2167
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)243.279
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)22.5763
DNA-directed DNA/RNA polymerase mu structureClick to view 3D structureDNA-directed DNA/RNA polymerase muQ9NP87HumansPredicted (SEA)7.08428
Click to view 3D structureDNA nucleotidylexotransferaseP06526Bos taurusPredicted (SEA)7.08428
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)123.858
Click to view 3D structureCytosolic phospholipase A2A4IFJ5Bos taurusPredicted (SEA)13.2344
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)234.015
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)288.509
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)195.09
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)43.5956
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)8.64126
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)27.2472
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)15.9591
Nucleotide-binding oligomerization domain-containing protein 1 structureClick to view 3D structureNucleotide-binding oligomerization domain-containing protein 1Q9Y239HumansPredicted (SEA)76.7593
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)7.70707
Click to view 3D structureDNA polymerase iotaQ6R3M4Mus musculusPredicted (SEA)11.2881
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)193.533
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available