SODIUM 4-METHYLPENTYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID0071388

Structure

InChI Key DIJWHGFNNPIUTC-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])OCCCC(C)C
InChI
InChI=1/C6H14O4S.Na/c1-6(2)4-3-5-10-11(7,8)9;/h6H,3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O4S
Molecular Weight 204.04
AlogP -2.1
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 66.43
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 68298-44-2
NORMAN SUSDAT
PubChem 109992
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