Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4GCC093S7J
EPA CompTox DTXSID40210626

Structure

InChI Key UCHNVSDXSPIKRG-UHFFFAOYSA-N
Smiles COc1cc(ccc1)c1cc(OC)ccc1
InChI
InChI=1S/C14H14O2/c1-15-13-7-3-5-11(9-13)12-6-4-8-14(10-12)16-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O2
Molecular Weight 214.1
AlogP 3.37
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6161-50-8
NORMAN SUSDAT
FDA SRS 4GCC093S7J
PubChem 80265
ChemSpider 72507.0