Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 55619R6X8S
EPA CompTox DTXSID3020097

Structure

InChI Key YKFRAOGHWKADFJ-UHFFFAOYSA-N
Smiles CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl
InChI
InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H23Cl1O4S1
Molecular Weight 334.1
AlogP 3.6
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 44.76
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 140-57-8
NORMAN SUSDAT
FDA SRS 55619R6X8S
PubChem 8809
ChemSpider 8479.0