Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8J5EMD57SD
EPA CompTox DTXSID7041384

Structure

InChI Key ASRSBXRMOCLKQC-UHFFFAOYSA-N
Smiles CONC(=O)COc1ccc(Cl)cc1C
InChI
InChI=1S/C10H12ClNO3/c1-7-5-8(11)3-4-9(7)15-6-10(13)12-14-2/h3-5H,6H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12Cl1N1O3
Molecular Weight 229.05
AlogP 2.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 51.05
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1081-53-4
NORMAN SUSDAT
FDA SRS 8J5EMD57SD