Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80189822

Structure

InChI Key BPZMYSHIRKBEKU-UHFFFAOYSA-N
Smiles O=CC12CCC(c3ccccc13)c1ccccc21
InChI
InChI=1S/C17H14O/c18-11-17-10-9-12(13-5-1-3-7-15(13)17)14-6-2-4-8-16(14)17/h1-8,11-12H,9-10H2/t12-,17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14O1
Molecular Weight 234.1
AlogP 3.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 36280-77-0
NORMAN SUSDAT
PubChem 3015836
ChemSpider 15902194.0