Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E78ZFF4KQ0
EPA CompTox DTXSID7024376

Structure

InChI Key OKUGPJPKMAEJOE-UHFFFAOYSA-N
Smiles CCCN(CCC)C(=O)SCCC
InChI
InChI=1S/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H21N1O1S1
Molecular Weight 203.13
AlogP 3.37
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 20.31
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1929-77-7
NORMAN SUSDAT
FDA SRS E78ZFF4KQ0
ChemSpider 15204.0