Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90886113

Structure

InChI Key RIQCUGGXKQATJX-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(C=C1)C2CC3CCC2C3)C
InChI
InChI=1/C15H18O/c1-10(16)12-4-6-13(7-5-12)15-9-11-2-3-14(15)8-11/h4-7,11,14-15H,2-3,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O
Molecular Weight 214.14
AlogP 3.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 54762-86-6
NORMAN SUSDAT
PubChem 108260