Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2H92KF4M4N
EPA CompTox DTXSID0068157

Structure

InChI Key MZTGUDQVUJJYCK-UHFFFAOYSA-N
Smiles Cc1cc(C)c(NC(=O)CCl)cc1
InChI
InChI=1S/C10H12ClNO/c1-7-3-4-9(8(2)5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12Cl1N1O1
Molecular Weight 197.06
AlogP 3.13
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 32.59
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39106-10-0
NORMAN SUSDAT
FDA SRS 2H92KF4M4N
PubChem 170158
ChemSpider 148782.0