Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066637

Structure

InChI Key XJRYQLPELPLPHZ-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)OC
InChI
InChI=1S/C12H16O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h6-9H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 20651-69-8
NORMAN SUSDAT
PubChem 88630
ChemSpider 79968.0