Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30865386

Structure

InChI Key SHWFPOIJJLMZKA-UHFFFAOYSA-N
Smiles CC1OC(C)C2Cc3ccccc3C2O1
InChI
InChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O2
Molecular Weight 204.12
AlogP 2.68
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 27606-09-3
NORMAN SUSDAT
PubChem 119674
ChemSpider 106851.0