Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20163787

Structure

InChI Key RIFCEURUCJPMOQ-UHFFFAOYSA-N
Smiles COc1ccc(O)c(c1)C(=O)c1ccccc1
InChI
InChI=1S/C14H12O3/c1-17-11-7-8-13(15)12(9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O3
Molecular Weight 228.08
AlogP 2.63
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14770-96-8
NORMAN SUSDAT
PubChem 26881
ChemSpider 25039.0