Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CF67CG9STQ
EPA CompTox DTXSID7034676

Structure

InChI Key XRHGWAGWAHHFLF-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
InChI
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17Cl1N3O3P1S1
Molecular Weight 313.04
AlogP 3.19
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 58.4
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 42509-80-8
NORMAN SUSDAT
FDA SRS CF67CG9STQ
PubChem 39223
ChemSpider 35885.0