Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00868248

Structure

InChI Key QSWOAKOMZJLMTM-UHFFFAOYSA-N
Smiles CCC(=O)OC1CC2CC1CC2=C/C
InChI
InChI=1S/C12H18O2/c1-3-8-5-10-6-9(8)7-11(10)14-12(13)4-2/h3,9-11H,4-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 2.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 73347-77-0
NORMAN SUSDAT
PubChem 6441365
ChemSpider 4945542.0