Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80234104

Structure

InChI Key FQEGSJAFMDXDSU-QMMMGPOBSA-N
Smiles CCCC(=O)N(C(CS)C(=O)O)C(=O)CCC
InChI
InChI=1S/C11H19NO4S/c1-3-5-9(13)12(10(14)6-4-2)8(7-17)11(15)16/h8,17H,3-7H2,1-2H3,(H,15,16)/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H19N1O4S1
Molecular Weight 261.1
AlogP 1.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 74.68
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 85038-49-9
NORMAN SUSDAT
PubChem 44144858
ChemSpider 34998824.0