Demeton-S-methylsulphon
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Basic information
- CAS
17040-19-6- Standard SMILES
CCS(=O)(=O)CCSP(=O)(OC)OC- InChIKey
PZIRJMYRYORVIT-UHFFFAOYSA-N- Molecular formula
- C6H15O5PS2
- Average molar mass
- 262.3 g/mol
- Monoisotopic mass
- 262.00985292
Overview
Demeton-S-methylsulphon is a sulfone.
Names & identifiers
- Preferred name
- Demeton-S-methylsulphon
- IUPAC
- 1-dimethoxyphosphorylsulfanyl-2-ethylsulfonylethane
- English name
- DEMETON-S-METHYL SULFONE
- Molecular formula
- C6H15O5PS2
- Molecular weight
- 262.28
Names & synonyms
17040-19-6Demeton-S-methylsulphonDemeton-S-methylsulfoneDioxydemeton-S-methylIsometasystox sulfoneDemeton-S-methylsulfonIsomethylsystox sulfoneDemeton-S-methyl-sulphoneBayer 20315Sulfone, demeton-S-methyl-Oxydemetonmethyl sulfoneMetaisosystox-solfon 20 315
Show more names
Danazol Impurity 5OXYDEMETON-METHYL SULFONEe158m3/158bayer20315isometasystoxsulfoneMetasystox i sulfone
Demeton-S-methylsulphon [ISO]Demeton-S-methylsulphoneDemeton-S-methylsulfon [German]Demeton-S-methylsulphone [BSI]M 3/158O,O-Dimethyl S-ethylsulphonylethyl phosphorothiolateDimethyl S-(2-ethsulfonylethyl)thiophosphateE 158
Database identifiers
- CAS
17040-19-6- PubChem CID
- 28213
- DTXSID
DTXSID4037582- ChEMBL
CHEMBL1871365- ChEBI
CHEBI:82118- UNII
- RSO143122K
- EC Number
- 241-109-5
- Nikkaji
- J3.141K
Properties
Computed structural propertiesFilling in
- XLogP
- -0.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
Collision Cross Section
155.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4037582]
143.66 Ų [M+H]+ [CCS Type: TW]
142.87 Ų [M+H]+
143.15 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Melting point
- 52 ℃ · 52℃
- Boiling point
- 115 °C · 115 °C(Press: 0.01 Torr)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- storage temp.
- 0 · 0-6°C
- form
- solid
- BRN
- 1712536 · 1712536
- Henry's Law Constant
- 2.3 · 2.3×1010 mol/(m3Pa) at 25℃, MacBean (2012)
- InChI
- 1S/C6H15O5PS2/c1-4-14(8,9)6-5-13-12(7,10-2)11-3/h4-6H2,1-3H3
- InChIKey
- PZIRJMYRYORVIT-UHFFFAOYSA-N
- SMILES
- CCS(=O)(=O)CCSP(=O)(OC)OC || CCS(=O)(=O)CCSP(=O)(OC)OC
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P280, P301+P316, P302+P352, P317, P321, P330, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Danger
H300 (92.9%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P317, P320, P321, P330, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and Categories
Acute Tox. 2 (92.9%)
Hazardous to the aquatic environment (chronic) - category 2
Acute Tox. 3 *
Safety data
- wgk
- 2
- rtecs
- TF9050000
- ridadr
- 2783
- hs_code
- 29159000
- risk_code
- 21-25-51/53-26
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T,N,T+
- safety_code
- 22-28-36/37-45-61
- hazard_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H300+H330-H311-H411
Chemistry & industry
Applications
DescriptionDemeton-S-methyl sulfone is an organophosphate insecticide. Very little data is available regarding its environmental fate or its ecotoxicology. Demeton-O-methyl sulfone is highly toxic if consumed, is an acetylcholinesterase inhibitor and a neurotoxin.
UsesA metabolite of Demeton-S-methyl (D231370). An organophosphorus pesticide biomarker.
Additional notes
DefinitionChEBI: Demeton-S-methylsulphon is a sulfone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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