Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CM6ZE5VQ4B
EPA CompTox DTXSID70233585

Structure

InChI Key HWQRDSDZKQARQB-UHFFFAOYSA-N
Smiles COc1c(OC(=O)C(C)C)ccc(CC=C)c1
InChI
InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O3
Molecular Weight 234.13
AlogP 2.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 84604-53-5
NORMAN SUSDAT
FDA SRS CM6ZE5VQ4B
PubChem 3019983
ChemSpider 2287004.0