Basic information
- CAS
2991-50-6- Standard SMILES
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
CKRXVVGETMYFIO-UHFFFAOYSA-N- Molecular formula
- C8F17SO2N(C2H5)CH2COOH
- Average molar mass
- 585.24 g/mol
- Monoisotopic mass
- 584.9902577
Overview
N-ethylperfluorooctane sulfonamidoacetic acid is a sulfonamide that is the N-ethyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is a monocarboxylic acid, a sulfonamide and an organofluorine compound.
Names & identifiers
- Preferred name
- N-Ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
- IUPAC
- 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acid
- English name
- N-ethyl-N-[(heptadecafluorooctyl)sulphonyl]glycine
- Molecular formula
- C12H8F17NO4S
- Molecular weight
- 585.23
Names & synonyms
2991-50-6N-ETHYL-N-[(HEPTADECAFLUOROOCTYL)SULPHONYL]GLYCINEN-ethylperfluorooctane sulfonamidoacetic acid2-(N-Ethylperfluorooctanesulfonamido)acetic acidEtFOSAADTXSID5062760CHEBI:835072-(N-ethyl-perfluorooctane sulfonamido) acetic acidGlycine, N-ethyl-N-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl)-N-Ethyl-N-((heptadecafluorooctyl)sulphonyl)glycine2-(N-Ethyl-perfluorooctane sulfonamido) acetic acid (Et-PFOSA-AcOH)N-ETHYL-N-((1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-HEPTADECAFLUOROOCTYL)SULFONYL)GLYCINE
Show more names
Einecs 221-061-1N-(Heptadecafluorooctylsulfonyl)-N-ethylglycineN-Ethyl-N-heptadecylfluorooctane sulfonyl glycineN-Ethylperfluoro-1-n-octanesulfonamidoacetic acidGlycine, N-ethyl-N-((heptadecafluorooctyl)sulfonyl)-[(Heptadecafluorooctylsulfonyl)(ethyl)amino]acetic acid
RefChem:1113557221-061-12-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetic acidNEtFOSAAN-Ethyl-N-(perfluoro-1-octanesulfonyl) GlycineMFCD32200806IT4R503EPHC12H8F17NO4S
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 905
Experimental & physicochemical properties
PFAS
PFAS -> Perfluoroalkylsulfonamides
PFAS -> Other/unspecified
PFAS -> non-polymer
PFAS (C12H8F17NO4S)
PFAS -> Identified in migrating and extractable food contact chemical data
PFAS -> OECD Category
Collision Cross Section
197.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: PFAS]
196.81 Ų [M-H]-
Physicochemical properties
- Boiling point
- 343.4 · 343.4±52.0 °C(Predicted)
- Density
- 1.708 · 1.708±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 mg/ml; · DMF: 2 mg/ml; DMSO: 2 mg/ml
- form
- A solid
- pka
- 2.93 · 2.93±0.10(Predicted)
- Major Application
- PFAS testing
- InChIKey
- CKRXVVGETMYFIO-UHFFFAOYSA-N
Safety & regulation
GHS classification
GHS Classification
Danger
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Hazard Traits - Hazard Trait Undefined
S - indicates a substance that is identified in a final Significant New Use Rule.
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Carc. 2Lact.Repr. 1BSTOT RE 1
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
Usesnon-polymer PFAS -> Dispersions -> Dispersions of cells in clinical laboratories
Use Classification
PFAS -> PFalkylsulfonamidoacetic acids
PFAS (N-ethyl perfluorooctane sulfonamido acetic acid, n=8)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing InformationGlycine, N-ethyl-N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]-: INACTIVE
Applications
UsesN-Ethyl-N-(perfluoro-1-octanesulfonyl) Glycine can be used in biological study for transformation and bioaccumulation of N-Et perfluorooctane sulfonamide ethanol (N-EtFOSE) in soil-earthworm system.
Upstream & downstream products
Upstream raw materials
Suppliers19 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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