Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SZY13PY3ZI
EPA CompTox DTXSID40220543

Structure

InChI Key BGOQEVLEIPPQID-UHFFFAOYSA-N
Smiles CC(C)c1ccc(cc1)C(=O)CCCCl
InChI
InChI=1S/C13H17ClO/c1-10(2)11-5-7-12(8-6-11)13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O1
Molecular Weight 224.1
AlogP 4.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 70289-38-2
NORMAN SUSDAT
FDA SRS SZY13PY3ZI
PubChem 98744
ChemSpider 89184.0