SODIUM (9-ISOPROPOXY-9-OXONONYL)NONYL SULPHATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID70931913

Structure

InChI Key URDAUWSOXDPZGL-UHFFFAOYSA-M
Smiles [Na+].O=C(OC(C)C)CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCC
InChI
InChI=1/C21H42O6S.Na/c1-4-5-6-7-10-13-16-20(27-28(23,24)25)17-14-11-8-9-12-15-18-21(22)26-19(2)3;/h19-20H,4-18H2,1-3H3,(H,23,24,25);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H42O6S
Molecular Weight 444.25
AlogP 2.66
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 19.0
Polar Surface Area 92.73
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 14350-72-2
NORMAN SUSDAT
PubChem 107044
CONTENTS