Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3F9BXQ4BGK
EPA CompTox DTXSID60186995

Structure

InChI Key BIICRHXSGPYQOV-UHFFFAOYSA-N
Smiles COc1cc2c(ncnc2Cl)c(OC)c1OC
InChI
InChI=1S/C11H11ClN2O3/c1-15-7-4-6-8(13-5-14-11(6)12)10(17-3)9(7)16-2/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl1N2O3
Molecular Weight 254.05
AlogP 2.31
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 53.47
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 33371-00-5
NORMAN SUSDAT
FDA SRS 3F9BXQ4BGK
PubChem 100686
ChemSpider 90971.0