Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 22MQU398E8
EPA CompTox DTXSID20232700

Structure

InChI Key QFOIBTBRETTXIK-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(C)onc1c1c(Cl)cccc1
InChI
InChI=1S/C13H12ClNO3/c1-3-17-13(16)11-8(2)18-15-12(11)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12Cl1N1O3
Molecular Weight 265.05
AlogP 3.48
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.33
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 83817-50-9
NORMAN SUSDAT
FDA SRS 22MQU398E8
PubChem 3019364
ChemSpider 2286610.0