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126-75-0 molecular structure
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diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate

ChemBase ID: 126898
Molecular Formular: C8H19O3PS2
Molecular Mass: 258.338421
Monoisotopic Mass: 258.0513231
SMILES and InChIs

SMILES:
O=P(OCC)(SCCSCC)OCC
Canonical SMILES:
CCSCCSP(=O)(OCC)OCC
InChI:
InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3
InChIKey:
GRPRVIYRYGLIJU-UHFFFAOYSA-N

Cite this record

CBID:126898 http://www.chembase.cn/molecule-126898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonate
IUPAC Traditional name
demeton
Synonyms
Demeton thiol
Izosystox
Demeton
O,O-Diethyl S-[2-(Ethylthio)ethyl]phosphorothioate
Thioldemeton
Demetonthiol
Systox-thiol
Isosystox
Demeton-S
CAS Number
126-75-0
PubChem SID
162221224
PubChem CID
24723
Chemspider ID
23115
Wikipedia Title
Demeton

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
D231360 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.139036  LogD (pH = 7.4) 2.139036 
Log P 2.139036  Molar Refractivity 66.129 cm3
Polarizability 26.355322 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Propylene Glycol expand Show data source
Toluene expand Show data source
Apperance
Oily Liquid expand Show data source
Boiling Point
134°C expand Show data source
Flash Point
147.6 °C expand Show data source
Density
1.146 g/cm3 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - D231360 external link
Colinesterase inhibitor. Insecticide.

REFERENCES

REFERENCES

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  • • Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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