Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KCF4ZXZ9P8
EPA CompTox DTXSID90179779

Structure

InChI Key BMWBYLGWPWDACF-UHFFFAOYSA-N
Smiles COCc1ccc(Oc2ccc(COC)cc2)cc1
InChI
InChI=1S/C16H18O3/c1-17-11-13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12-18-2/h3-10H,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O3
Molecular Weight 258.13
AlogP 3.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 27.69
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 2509-26-4
NORMAN SUSDAT
FDA SRS KCF4ZXZ9P8
PubChem 75635
ChemSpider 68157.0