1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide (CED0188701)

Record Information
Version1.0
Creation Date2016-05-19 04:26:39 UTC
Update Date2026-08-25 21:09:38 UTC
Accession NumberCHEM014247
Identification
Common Name1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide
ClassSmall Molecule
Description
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-N-(2-hydroxyethyl)-N-methyl-1-hexanesulfonamide 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 C10H13NO3 and an average molecular weight of 195.22 g/mol. The compound is found in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the food, food processing and cookware sector, it is found in food packaging. Other sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, as well as lubricants used in energy, oil and gas and industrial manufacturing and chemical processing. One further sector is also recorded. Exposure to this substance can occur through inhalation, oral, and touch routes.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
O-Methyltyrosine, hydrochloride, (D)-isomerMeSH
O-Methyltyrosine, (L)-isomerMeSH
O-Methyltyrosine, hydrochloride, (L)-isomerMeSH
O-Methyltyrosine, hydrochlorideMeSH
O-Methyltyrosine, (DL)-isomerMeSH
O-MethyltyrosineMeSH
4-MethoxyphenylalanineMeSH
2-Amino-3-(4-methoxyphenyl)propanoateGenerator
Chemical FormulaC10H13NO3
Average Molecular Mass195.218 g/mol
Monoisotopic Mass195.090 g/mol
CAS Registry Number68555-75-9
IUPAC Name2-amino-3-(4-methoxyphenyl)propanoic acid
Traditional Name2-amino-3-(4-methoxyphenyl)propanoic acid
SMILESCOC1=CC=C(CC(N)C(O)=O)C=C1
InChI IdentifierInChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
InChI KeyGEYBMYRBIABFTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPhenylalanine and derivatives
Alternative Parents
Substituents
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility2.08 g/LALOGPS
logP-1.4ALOGPS
logP-1.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.09ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.58 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
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 Spectrumsplash10-0udj-0900000000-71e8ea0a5c5479b4f034Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-308e26c5f5490068a12bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aw9-3900000000-ffa6a2951427fa04c978Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-d762167bf6438701b066Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-d59c48f03ed7cfdff290Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-5900000000-8a5cd3dd18479ec886cbNot 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
1534.0Log mg/kg[860:2700]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 structureTyrosine 3-monooxygenaseP04177Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)0.233548
Solute carrier family 15 member 1 structureClick to view 3D structureSolute carrier family 15 member 1P46059HumansPredicted (SEA)2.72472
Click to view 3D structureGlutamate racemaseQ03469Lactobacillus fermentumPredicted (SEA)0.544945
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)22.5763
Click to view 3D structure5-hydroxytryptamine receptor 2BP30994Rattus norvegicusPredicted (SEA)3.97031
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)10.3539
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)7.08428
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)8.17417
Click to view 3D structureSolute carrier organic anion transporter family member 1C1Q9ERB5Mus musculusPredicted (SEA)0.155698
Serine racemase structureClick to view 3D structureSerine racemaseQ9GZT4HumansPredicted (SEA)1.94623
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)82.3645
Click to view 3D structureCarboxypeptidase G2Q9I056Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)1.32344
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)27.7143
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)10.9767
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)76.5258
Alkaline phosphatase, tissue-nonspecific isozyme structureClick to view 3D structureAlkaline phosphatase, tissue-nonspecific isozymeP05186HumansPredicted (SEA)1.94623
Click to view 3D structureIntestinal-type alkaline phosphataseP09923HumansPredicted (SEA)0.389246
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)70.4535
Click to view 3D structureVoltage-dependent calcium channel subunit alpha-2/delta-1O08532Mus musculusPredicted (SEA)0.467095
Click to view 3D structureAmino acid transporterQ9Z1J7Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structure2-heptyl-4(1H)-quinolone synthase PqsDA0A0C7ACN7Pseudomonas aeruginosaPredicted (SEA)2.41333
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)9.6533
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)403.415
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)1.94623
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 ID97118
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References