Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7106R4S2OR
EPA CompTox DTXSID2068002

Structure

InChI Key IBQDPNHVFRFCFK-UHFFFAOYSA-N
Smiles CCCCCOc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C12H15ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15Cl1O2
Molecular Weight 226.08
AlogP 3.63
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 36823-84-4
NORMAN SUSDAT
FDA SRS 7106R4S2OR
PubChem 94910
ChemSpider 85634.0