1,2-Ethanediol, 1,2-dimethanesulfonate

HCID 20796

Notes Reactions

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Basic information

CAS: 4672-49-5
Standard SMILES: CS(=O)(=O)OCCOS(C)(=O)=O
InChIKey: QSQFARNGNIZGAW-UHFFFAOYSA-N
Molecular formula: C4H10O6S2
Average molar mass: 218.3 g/mol

Overview

antispermatogenic agent; structure

Names & identifiers

Preferred name: 1,2-Ethanediol, 1,2-dimethanesulfonate
IUPAC: 2-methylsulfonyloxyethyl methanesulfonate
English name: ethylene dimethanesulfonate
Molecular formula: C4H10O6S2
Molecular weight: 218.25

Names & synonyms

Ethylene dimethanesulfonate4672-49-51,2-Bis(mesyloxy)ethaneEthylene bis(methanesulfonate)1,2-Ethanediyl dimethanesulfonate1,2-bis(methanesulfonyloxy)ethaneEthane 1,2-dimethanesulfonateethylene dimethane sulfonateEW8V7BJ66Q1,2-ethanediol, 1,2-dimethanesulfonateDTXSID40196931ethane dimethyl sulfonate

Show more names

EdsEthylene glycol dimesylateEthylene bis(meETHYLENEDIMESYLATEETHANEDIMETHANESULFONATEETHYLENEDIMETHANESULPHONATE

ethanediol 1,2-dimethanesulfonateRefChem:139131DTXCID80119422Ethane dimethanesulphonateDMSEEthane dimethane sulphonateEthylene methanesulfonate2-methylsulfonyloxyethyl methanesulfonate

Database identifiers

CAS: 4672-49-5、52410-74-9
PubChem CID: 20796
DTXSID: DTXSID40196931
ChEMBL: CHEMBL170630
UNII: EW8V7BJ66Q
EC Number: 832-446-4
Nikkaji: J78.418D

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 104 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 12
Formal charge: 0
Complexity: 266

Experimental & physicochemical properties

Collision Cross Section144.8 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID40196931]

Physicochemical properties

Melting point: 35 · 35-36 °C
Boiling point: 328.93 °C · 328.93°C (rough estimate)
Density: 1.4 · 1.400 (estimate)
refractive index: 1.563 · 1.5630 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly, Heated), Methanol (Very Slightly)
form: Solid
color: White to Off-White
FDA UNII: 8 V7BJ66Q · EW8V7BJ66Q
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, 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 InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPoly(oxy-1,2-ethanediyl), .alpha.-(methylsulfonyl)-.omega.-[(methylsulfonyl)oxy]-: ACTIVE

Applications

UsesEthylene dimethane sulfonate is a mild alkylating, non-volatile methanesulfonic diester of ethylene glycol. Ethylene dimethanesulfonate has selective pro-apoptotic effects on LCs[1].