Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90221767

Structure

InChI Key PTKKOYFXSPTUGB-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)CCCCl
InChI
InChI=1S/C12H15ClO/c1-2-10-5-7-11(8-6-10)12(14)4-3-9-13/h5-8H,2-4,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O1
Molecular Weight 210.08
AlogP 3.45
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 71526-83-5
NORMAN SUSDAT
PubChem 98743
ChemSpider 3024.0