Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70232750

Structure

InChI Key VCHQGFYIDWDLLH-UHFFFAOYSA-N
Smiles CCCc1ccc(cc1)C(=O)Oc1ccc(CC)cc1
InChI
InChI=1S/C18H20O2/c1-3-5-15-6-10-16(11-7-15)18(19)20-17-12-8-14(4-2)9-13-17/h6-13H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20O2
Molecular Weight 268.15
AlogP 4.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 83846-96-2
NORMAN SUSDAT
PubChem 3019414
ChemSpider 2286634.0