SODIUM 1-ACETOXYTETRADECANOL SULPHATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9095420

Structure

InChI Key SHKGAKZTRCENGN-UHFFFAOYSA-M
Smiles [Na+].O=C(OC(OS(=O)(=O)[O-])CCCCCCCCCCCCC)C
InChI
InChI=1/C16H32O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(21-15(2)17)22-23(18,19)20;/h16H,3-14H2,1-2H3,(H,18,19,20);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H32O6S
Molecular Weight 374.17
AlogP 1.06
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 92.73
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 65166-19-0
NORMAN SUSDAT
CONTENTS