Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50221768

Structure

InChI Key RLXPXHOSBRQERJ-UHFFFAOYSA-N
Smiles Cc1cc(C(=O)CCCCl)c(C)cc1
InChI
InChI=1S/C12H15ClO/c1-9-5-6-10(2)11(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 71526-84-6
NORMAN SUSDAT
PubChem 98741
ChemSpider 89181.0