Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50365095

Structure

InChI Key DEWDMTSMCKXBNP-BYPYZUCNSA-N
Smiles O=C(N)NC(C(=O)O)CCSC
InChI
InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O3S
Molecular Weight 192.06
AlogP 0.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 93.41
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 54896-74-1
NORMAN SUSDAT
PubChem 1745308
ChemSpider 1381234.0