Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6D4HUF2LSS
EPA CompTox DTXSID3058903

Structure

InChI Key YTPSFXZMJKMUJE-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1
InChI
InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16O2
Molecular Weight 264.12
AlogP 3.76
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84-47-9
NORMAN SUSDAT
FDA SRS 6D4HUF2LSS
PubChem 66532
ChemSpider 59903.0