Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4K9R3634UY
EPA CompTox DTXSID5068520

Structure

InChI Key FBBRKYLXMNQFQU-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O1
Molecular Weight 210.08
AlogP 3.8
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 49763-65-7
NORMAN SUSDAT
FDA SRS 4K9R3634UY
PubChem 170812
ChemSpider 149338.0