Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00180715

Structure

InChI Key NXJOFTRBTBDSHB-UHFFFAOYSA-N
Smiles C[NH+]1CCCN(CC1)C(=S)SSC(=S)N1CCC[NH+](C)CC1
InChI
InChI=1S/C14H26N4S4/c1-15-5-3-7-17(11-9-15)13(19)21-22-14(20)18-8-4-6-16(2)10-12-18/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26N4S4
Molecular Weight 378.1
AlogP 2.21
Hydrogen Bond Acceptor 6.0
Polar Surface Area 12.96
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 26087-98-9
NORMAN SUSDAT
PubChem 33295
ChemSpider 21173077.0