Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZVD3EJ8E92
EPA CompTox DTXSID30219507

Structure

InChI Key SRJJUWPSSFADES-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)N=C=S
InChI
InChI=1S/C11H11NO4S/c1-14-8-4-7(11(13)12-6-17)5-9(15-2)10(8)16-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11N1O4S1
Molecular Weight 253.04
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 57.12
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 6939-63-5
NORMAN SUSDAT
FDA SRS ZVD3EJ8E92
PubChem 81358
ChemSpider 73406.0