2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide (CED0121801)

Record Information
Version1.0
Creation Date2026-03-26 18:48:39 UTC
Update Date2026-05-20 19:23:50 UTC
Accession NumberCHEM055903
Identification
Common Name2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide
ClassSmall Molecule
Description
2,2-Dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C12H15Cl2N1O5S1 and an average molecular weight of 356.21 g/mol. It is identified as being found in or released from healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for this substance include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H15Cl2N1O5S1
Average Molecular Mass356.210 g/mol
Monoisotopic Mass355.005 g/mol
CAS Registry Number06-07-80
IUPAC NameNot Available
Traditional NameNot Available
SMILESCS(=O)(=O)C1=CC=C(C=C1)C(O)C(CO)NC(=O)C(Cl)Cl
InChI IdentifierInChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
InChI KeyOTVAEFIXJLOWRX-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0ac0-2932000000-10b4dc15aaa9533ddf99Not 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
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
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 Spectrumsplash10-0a4r-0009000000-bc437c5a8c17895fc33aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-0379000000-0d9fd85ab61408938aedNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00n0-5900000000-e61401e6cc6a8de2f49dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00or-7900000000-25e472bb1aa73aed3ddbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002b-0960000000-5bb63be43a7852d023fcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0159-2900000000-63dbdc882cec07eccf66Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014j-1900000000-beaae6668a7803bc7ccbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02di-9800000000-0d686e218d020541f30cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0059000000-fe27782d2aabf162d3d6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-1940000000-3c1523c78462b9c70e1bNot 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
2587.0Log mg/kg[1500:4600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMethionine--tRNA ligase, mitochondrialQ96GW9HumansPredicted (SEA)0.233548
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)215.02
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)205.833
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)195.402
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)234.56
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)243.668
Cathepsin F structureClick to view 3D structureCathepsin FQ9UBX1HumansPredicted (SEA)9.49761
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)51.2248
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)45.8532
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)165.585
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)922.591
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)198.516
Click to view 3D structure5-lipoxygenaseO49150Solanum tuberosumPredicted (SEA)3.19182
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)3491.38
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)2381.64
Click to view 3D structureProstaglandin G/H synthase 1P22437Mus musculusPredicted (SEA)20.0072
Seed linoleate 13S-lipoxygenase-1 structureClick to view 3D structureSeed linoleate 13S-lipoxygenase-1P08170Glycine maxPredicted (SEA)11.8331
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)1175.52
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)1020.37
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)3421.47
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)657.281
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)2817.21
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)2317.88
Ceramide transfer protein structureClick to view 3D structureCeramide transfer proteinQ9Y5P4HumansPredicted (SEA)51.3026
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)2597.59
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available