Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7A2333C6KU
EPA CompTox DTXSID90189515

Structure

InChI Key AFWKAIYTSPWWCA-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)N=C=S
InChI
InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O3S1
Molecular Weight 225.05
AlogP 2.45
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 40.05
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 35967-24-9
NORMAN SUSDAT
FDA SRS 7A2333C6KU
PubChem 118900
ChemSpider 106245.0