Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066525

Structure

InChI Key VSIGYUOJAOCSKU-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCSCCC(=O)OC
InChI
InChI=1S/C16H32O2S/c1-3-4-5-6-7-8-9-10-11-12-14-19-15-13-16(17)18-2/h3-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H32O2S1
Molecular Weight 288.21
AlogP 5.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 19759-75-2
NORMAN SUSDAT
PubChem 88227
ChemSpider 79594.0