SODIUM 2-ETHYLHEXANESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80961185

Structure

InChI Key KNOGXLBAOQDKTG-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])CC(CC)CCCC
InChI
InChI=1/C8H18O3S.Na/c1-3-5-6-8(4-2)7-12(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O3S
Molecular Weight 216.08
AlogP -1.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 57.2
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40762-43-4
NORMAN SUSDAT
PubChem 91977
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