Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30172047

Structure

InChI Key JXCFPQRFQYEEGF-UHFFFAOYSA-N
Smiles COc1c(Oc2ccccc2)ccc(CC=C)c1
InChI
InChI=1S/C16H16O2/c1-3-7-13-10-11-15(16(12-13)17-2)18-14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16O2
Molecular Weight 240.12
AlogP 4.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 18738-93-7
NORMAN SUSDAT
PubChem 87773
ChemSpider 79188.0