Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069179

Structure

InChI Key NSCLRALYUOMPCL-UHFFFAOYSA-N
Smiles COc1cc(CC=C)ccc1OCc1ccccc1
InChI
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O2
Molecular Weight 254.13
AlogP 4.0
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 57371-42-3
NORMAN SUSDAT
PubChem 93649
ChemSpider 84534.0