Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 844TDH4A8P
EPA CompTox DTXSID6068193

Structure

InChI Key DQQOONVCLQZWOY-UHFFFAOYSA-N
Smiles CCCCCCOc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O2
Molecular Weight 240.09
AlogP 4.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 39649-71-3
NORMAN SUSDAT
FDA SRS 844TDH4A8P
PubChem 170235
ChemSpider 148849.0