Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50975855

Structure

InChI Key ICBPPBCKUQGUNB-UHFFFAOYSA-N
Smiles O=C(Cl)C1C2(C=CC=3C=CC=CC32)C1(C)C
InChI
InChI=1/C14H13ClO/c1-13(2)11(12(15)16)14(13)8-7-9-5-3-4-6-10(9)14/h3-8,11H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13ClO
Molecular Weight 232.07
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 60450-40-0
NORMAN SUSDAT
PubChem 108458