[2-[4-(2-methylpropyl)cyclohexyl]-2-oxoethyl] benzenesulfonate (CED0078827)

Record Information
Version1.0
Creation Date2026-08-20 01:11:56 UTC
Update Date2026-08-20 01:11:56 UTC
Accession NumberCHEM196869
Identification
Common Name[2-[4-(2-methylpropyl)cyclohexyl]-2-oxoethyl] benzenesulfonate
ClassSmall Molecule
Description
[2-[4-(2-methylpropyl)cyclohexyl]-2-oxoethyl] benzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a benzenoid with the formula C18H26O4S and an average molecular weight of 338.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H26O4S
Average Molecular Mass338.500 g/mol
Monoisotopic Mass338.155 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C18H26O4S/c1-14(2)12-15-8-10-16(11-9-15)18(19)13-22-23(20,21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
InChI KeyRLVLLBHWAQWLKL-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
2324.0Log mg/kg[1300:4100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
685CeramicsBuilding & ConstructionNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeucine--tRNA ligaseQ2FXH2Staphylococcus aureus (strain NCTC 8325)Predicted (SEA)14.0907
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)715.512
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)42.9728
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)520.111
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)489.983
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)82.598
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)500.726
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)547.825
Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 structureClick to view 3D structureEctonucleotide pyrophosphatase/phosphodiesterase family member 3O14638HumansPredicted (SEA)23.2769
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)588.929
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)411.745
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)483.677
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)779.037
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)1127.41
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)716.758
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)741.903
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)507.421
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)758.952
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)588.307
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)782.774
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)542.531
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)740.268
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)564.563
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)454.017
Matrix metalloproteinase-16 structureClick to view 3D structureMatrix metalloproteinase-16P51512HumansPredicted (SEA)102.372
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available