1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide (CED0188224)

Record Information
Version1.0
Creation Date2016-05-19 04:26:38 UTC
Update Date2026-08-25 03:00:09 UTC
Accession NumberCHEM014246
Identification
Common Name1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide
ClassSmall Molecule
Description
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C4H9NO3 and an average molecular weight of 119.12 g/mol. The substance is found in or released from 13 recorded sources across multiple sectors. Within Electrical & Electronic Equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in textiles, leather & furnishings, specifically in synthetic textiles as well as carpets and rugs. Other identified sources include food packaging from the food, food processing & cookware sector, medical devices from the healthcare, pharmaceuticals & veterinary products sector, and lubricants from both the energy, oil & gas sector and the industrial manufacturing & chemical processing sector, along with one additional sector. Recorded routes of exposure for this compound include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
2-Amino-3-methoxypropanoateGenerator
O-Methylserine, (DL)-isomerMeSH
O-MethylserineMeSH
O-Methylserine, (L)-isomerMeSH
O-Methylserine, (D)-isomerMeSH
Chemical FormulaC4H9NO3
Average Molecular Mass119.119 g/mol
Monoisotopic Mass119.058 g/mol
CAS Registry Number68555-74-8
IUPAC Name2-amino-3-methoxypropanoic acid
Traditional NameDL-serine, O-methyl-
SMILESCOCC(N)C(O)=O
InChI IdentifierInChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChI KeyKNTFCRCCPLEUQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility585 g/LALOGPS
logP-3.1ALOGPS
logP-3.2ChemAxon
logS0.69ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.79 m³·mol⁻¹ChemAxon
Polarizability11.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9600000000-6dc89dbe17171805324eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-9000000000-bd04d07414eb0bf04ddeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-c5bad810b2ac741a7ad3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-3900000000-8af22682da7438715362Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01bi-9300000000-70ec0fb69595c6d02b39Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-da8f0c48702153a344eeNot 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
8962.0Log mg/kg[5000:16000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)0.155698
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)0.934191
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)1.01204
Click to view 3D structureGlutamine synthetaseP0A9C5Escherichia coli K-12Predicted (SEA)0.544945
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)0.467095
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)2.80257
Click to view 3D structureGlutamate transporter homologO59010Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)Predicted (SEA)0.389246
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)1.55698
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)7.39568
Click to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)1.63483
Click to view 3D structureMetabotropic glutamate receptor 6O15303HumansPredicted (SEA)1.71268
Click to view 3D structureGlutamate receptor ionotropic, kainate 3P42264Rattus norvegicusPredicted (SEA)1.55698
Click to view 3D structureGlutamate receptor ionotropic, kainate 2P42260Rattus norvegicusPredicted (SEA)1.32344
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)7.94062
Glutamate receptor ionotropic, kainate 2 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 2Q13002HumansPredicted (SEA)0.934191
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)5.2159
Click to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)2.49118
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)1.01204
Click to view 3D structureAspartate-semialdehyde dehydrogenaseO25801Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)0.233548
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)1.01204
Metabotropic glutamate receptor 1 structureClick to view 3D structureMetabotropic glutamate receptor 1Q13255HumansPredicted (SEA)5.13805
Click to view 3D structureArginaseQ8I384Plasmodium falciparumPredicted (SEA)1.01204
Click to view 3D structureMetabotropic glutamate receptor 8P70579Rattus norvegicusPredicted (SEA)2.49118
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)3.58106
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)1.63483
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID97963
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB20513
References
Synthesis ReferenceNot Available
MSDSNot Available
General References