Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X7X7S72D5R
EPA CompTox DTXSID8042181

Structure

InChI Key IGLVCWPPISIXPR-UHFFFAOYSA-N
Smiles CC(=O)Nc1cc(Cl)c(C)cc1
InChI
InChI=1S/C9H10ClNO/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Cl1N1O1
Molecular Weight 183.05
AlogP 3.26
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7149-79-3
NORMAN SUSDAT
FDA SRS X7X7S72D5R
PubChem 23537
ChemSpider 22007.0