Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3K3Z5A9NPP
EPA CompTox DTXSID50187496

Structure

InChI Key KMGCTFHTBKBITO-UHFFFAOYSA-N
Smiles CCCCOc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C11H13ClO2/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O2
Molecular Weight 212.06
AlogP 3.24
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 33863-86-4
NORMAN SUSDAT
FDA SRS 3K3Z5A9NPP
PubChem 118561
ChemSpider 105458.0