Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068559

Structure

InChI Key WHTFLTOKFXTJGV-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H19Cl1O1
Molecular Weight 238.11
AlogP 4.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50606-96-7
NORMAN SUSDAT
PubChem 170864
ChemSpider 149382.0