Record Information
Version1.0
Creation Date2016-05-19 03:40:10 UTC
Update Date2026-08-18 03:37:03 UTC
Accession NumberCHEM011519
Identification
Common NameGlycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-
ClassSmall Molecule
DescriptionGlycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]- belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. With an average molecular weight of 557.18 g/mol, Glycine, N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]- is a heavy molecule. It is identified by the chemical formula C10H4F17NO4S. This compound has been identified in or released from 13 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other item. It is found in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. In the food, food processing and cookware sector, it is linked to food packaging. Further sources include medical devices within healthcare, pharmaceuticals and veterinary products, and lubricants used in energy, oil and gas as well as industrial manufacturing and chemical processing. One additional sector is also recorded. Exposure to the compound can occur through inhalation, oral intake, and touch.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant Type
  • PFAS
Chemical Structure
Thumb
Synonyms
ValueSource
Perfluorooctane sulfonamidoacetateGenerator
Perfluorooctane sulphonamidoacetateGenerator
Perfluorooctane sulphonamidoacetic acidGenerator
Chemical FormulaC10H4F17NO4S
Average Molecular Mass557.180 g/mol
Monoisotopic Mass556.959 g/mol
CAS Registry Number2806-24-8
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetic acid
Traditional Name(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)acetic acid
SMILESC(C(=O)O)NS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI IdentifierInChI=1S/C10H4F17NO4S/c11-3(12,5(15,16)7(19,20)9(23,24)25)4(13,14)6(17,18)8(21,22)10(26,27)33(31,32)28-1-2(29)30/h28H,1H2,(H,29,30)
InChI KeyAYLOUUCBACYHAB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perfluorooctane sulfonic acid and derivatives. These are organic compounds containing an octyl chain attached to the sulfur of a sulfonic acid (or a derivative thereof), where all hydrogens of the octyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluorooctane sulfonic acid and derivatives
Alternative Parents
Substituents
  • Perfluorooctane sulfonic acid or derivatives
  • Perfluoroalkane sulfonamidoacetal
  • Alpha-amino acid or derivatives
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP4.61ALOGPS
logP4.56ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)0.98ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity63.5 m³·mol⁻¹ChemAxon
Polarizability28.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0a4i-0000090000-e78cf492f2eac1caf553Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-016r-8900000000-9b3b33e2177d1f507d17Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-066r-0090050000-1784e6e650c10f890e87Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00kb-0010900000-87ff52705b4f7477cc25Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-014i-0900000000-e4e4ac1e18638041a900Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256327
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 ID8682412
ChEBI ID83505
PubChem Compound ID10507011
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24468635
2. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.