Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VEO23D129R
EPA CompTox DTXSID80910173

Structure

InChI Key NXPNPYNCKSWEHA-UHFFFAOYSA-N
Smiles COC(=O)C(N)CSSCC(N)C(=O)OC
InChI
InChI=1S/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2O4S2
Molecular Weight 268.06
AlogP -0.63
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 104.64
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1069-29-0
NORMAN SUSDAT
FDA SRS VEO23D129R
PubChem 14043
ChemSpider 13424.0