Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JP27WES49W
EPA CompTox DTXSID0061903

Structure

InChI Key WNLMYNASWOULQY-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C11H13ClO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O1
Molecular Weight 196.07
AlogP 3.36
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1710-98-1
NORMAN SUSDAT
FDA SRS JP27WES49W
PubChem 74372
ChemSpider 66965.0