Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F6NI0P7GNP
EPA CompTox DTXSID7059515

Structure

InChI Key POHRRIXAXBVBFW-UHFFFAOYSA-N
Smiles OCCNC(=S)C(=S)NCCO
InChI
InChI=1S/C6H12N2O2S2/c9-3-1-7-5(11)6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12N2O2S2
Molecular Weight 208.03
AlogP -1.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 64.52
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 120-86-5
NORMAN SUSDAT
FDA SRS F6NI0P7GNP
PubChem 1900910
ChemSpider 1463825.0