Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068558

Structure

InChI Key XRAHLPNMIIAEPP-UHFFFAOYSA-N
Smiles CCCCCCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O1
Molecular Weight 224.1
AlogP 4.19
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 50606-95-6
NORMAN SUSDAT
PubChem 170863
ChemSpider 149381.0