Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RWC9VY783J
EPA CompTox DTXSID8064987

Structure

InChI Key IPNDIMIIGZSERC-UHFFFAOYSA-N
Smiles SCC(=O)OCCCCOC(=O)CS
InChI
InChI=1S/C8H14O4S2/c9-7(5-13)11-3-1-2-4-12-8(10)6-14/h13-14H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4S2
Molecular Weight 238.03
AlogP 0.71
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 10193-95-0
NORMAN SUSDAT
FDA SRS RWC9VY783J
PubChem 25040
ChemSpider 23403.0