Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X2MM4WR3KL
EPA CompTox DTXSID70178669

Structure

InChI Key RUKRYLBUAIGWQI-UHFFFAOYSA-N
Smiles CCCCOC(=O)CSSCC(=O)OCCCC
InChI
InChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9-17-18-10-12(14)16-8-6-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O4S2
Molecular Weight 294.1
AlogP 3.05
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 52.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23959-95-7
NORMAN SUSDAT
FDA SRS X2MM4WR3KL
PubChem 90308
ChemSpider 81530.0