Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WUY3WA42MP
EPA CompTox DTXSID50225307

Structure

InChI Key JVJAFFIEOZLZBJ-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)CCCCl)c(C)c1
InChI
InChI=1S/C12H15ClO/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O1
Molecular Weight 210.08
AlogP 3.51
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74298-65-0
NORMAN SUSDAT
FDA SRS WUY3WA42MP
PubChem 98740
ChemSpider 89180.0