Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7MFH7BCA4X
EPA CompTox DTXSID40207894

Structure

InChI Key IRGMWPMUTWZIIJ-UHFFFAOYSA-N
Smiles COC(=O)c1cc(SC#N)c(N)cc1OC
InChI
InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O3S1
Molecular Weight 238.04
AlogP 1.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 85.34
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 59168-56-8
NORMAN SUSDAT
FDA SRS 7MFH7BCA4X
PubChem 100974
ChemSpider 91226.0