Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SS5ZYG2USQ
EPA CompTox DTXSID20143968

Structure

InChI Key VAMWBRIIBYQTGS-UHFFFAOYSA-N
Smiles COc1c2CCCC(=O)c2c(OC)cc1
InChI
InChI=1S/C12H14O3/c1-14-10-6-7-11(15-2)12-8(10)4-3-5-9(12)13/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.09
AlogP 2.22
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1015-55-0
NORMAN SUSDAT
FDA SRS SS5ZYG2USQ
PubChem 70546
ChemSpider 63716.0