Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U65Z9ULK5H
EPA CompTox DTXSID60889171

Structure

InChI Key AWAHFLZWCBUHMX-UHFFFAOYSA-N
Smiles CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2
InChI
InChI=1S/C14H18O3/c1-10(2)3-4-11-5-6-13-14(7-11)17-9-12(15)8-16-13/h5-7,10H,3-4,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O3
Molecular Weight 234.13
AlogP 2.62
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 362467-67-2
NORMAN SUSDAT
FDA SRS U65Z9ULK5H
PubChem 11064349
ChemSpider 9239501.0