Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ELL83X9LXJ
EPA CompTox DTXSID10190901

Structure

InChI Key KZNQBPNFLGQMQR-UHFFFAOYSA-N
Smiles COc1c2CCC(=O)Cc2c(OC)cc1
InChI
InChI=1S/C12H14O3/c1-14-11-5-6-12(15-2)10-7-8(13)3-4-9(10)11/h5-6H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O3
Molecular Weight 206.09
AlogP 1.76
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 37464-90-7
NORMAN SUSDAT
FDA SRS ELL83X9LXJ
PubChem 99595
ChemSpider 89979.0