Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8051750

Structure

InChI Key PXLXSNXYTNRKFR-UHFFFAOYSA-N
Smiles CCc1ccc2C(=O)C3=C(CCCC3)C(=O)c2c1
InChI
InChI=1S/C16H16O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O2
Molecular Weight 240.12
AlogP 3.5
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 15547-17-8
NORMAN SUSDAT
PubChem 27376
ChemSpider 25473.0