Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071900

Structure

InChI Key MBMDOOLFVVYKFT-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)Oc1nn(c(Cl)n1)C(C)(C)C
InChI
InChI=1S/C10H19ClN3O3PS/c1-6-15-18(19,16-7-2)17-9-12-8(11)14(13-9)10(3,4)5/h6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19Cl1N3O3P1S1
Molecular Weight 327.06
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 58.4
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 68957-49-3
NORMAN SUSDAT
PubChem 111900
ChemSpider 98520.0