CAS 107-36-8 Isethionic Acid (HCID 7866)

Overview

Isethionic acid is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.

Names & identifiers

Preferred name: Isethionic Acid
IUPAC: 2-hydroxyethanesulfonic acid
English name: 2-Hydroxyethanesulphonic acid
Molecular formula: C2H6O4S
Molecular weight: 126.13

Names & synonyms

ISETHIONIC ACID107-36-82-Hydroxyethanesulfonic acidHydroxyethylsulfonic acidEthanesulfonic acid, 2-hydroxy-NSC-6051697J3QN9884CHEBI:1157DTXSID1041427Acid, IsethionicIsethionate, SodiumRefChem:148926

Show more names

Isethionate2-HydroxyethanesulfonateC05123usafdo-14NSC 60516isethionicIsethionicicisethionicaciisothionicacid

Acid, HydroxyethylsulfonicDTXCID9021427203-484-32-Hydroxyethanesulphonic acid2-Hydroxyethane-1-sulfonic acidEthanolsulfonic acidCaswell No. 502USAF DO-14

Database identifiers

CAS: 107-36-8
PubChem CID: 7866
DTXSID: DTXSID1041427
ChEBI: CHEBI:1157
UNII: 97J3QN9884
EC Number: 203-484-3
Nikkaji: J5.057A

Properties

Computed structural properties

XLogP: -1.6
Topological polar surface area: 83 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 117

Experimental & physicochemical properties

Solubility1000 mg/mL

Melting Point< 25 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 25 °C · <25 °C
Boiling point: 226 ℃ · 226℃ at 101.3kPa
Density: 1.344 · 1.344 (estimate)
vapor pressure: 0 Pa · 0Pa at 25℃
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: 2 · 2-8°C
solubility: Methanol (Slightly), Water (Soluble)
form: Colourless Solution
pka: 1.39 · 1.39±0.50(Predicted)
color: Colorless to light yellow
InChI: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-N
SMILES: C(S(O)(=O)=O)CO
LogP: -1.65 at · -1.65 at 25℃ and pH2
Dissociation constant: -1.68 at · -1.68 at 20℃
CAS DataBase Reference: 107 · 107-36-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 97 J3QN9884 · 97J3QN9884
EPA Substance Registry System: 2 · 2-Hydroxyethanesulfonic acid (107-36-8)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Hazard Codes: Xn
Risk Statements: 40 · 40
Safety Statements: 22 · 22-36
RIDADR: 3265 · 3265
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: Ⅲ
HS Code: 2930909899 · 2930909899
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.7% (1 of 137) of reports.

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25109

Ethanesulfonic acid, 2-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Corr. 1A (97.8%)

Safety data

tsca: TSCA listed
ridadr: 3265
hs_code: 2930909899
risk_code: 40
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xn
safety_code: 22-36
hazard_class: 8
packing_group: Ⅲ
Hazard statements: H314
REACH Registrations: Active
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

General Manufacturing InformationEthanesulfonic acid, 2-hydroxy-: ACTIVE

Applications

Uses2-Hydroxyethanesulfonic Acid is a reactant in the synthesis of 4-substituted-2,3,5,6-tetrafluorobenezenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII.

UsesDetergents, surfactants, synthesis.