Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20945747

Structure

InChI Key ZJFLUTUHAQHFCA-UHFFFAOYSA-N
Smiles O=C(OCC)C1C(=CC(=O)CC1(C)C)C
InChI
InChI=1/C12H18O3/c1-5-15-11(14)10-8(2)6-9(13)7-12(10,3)4/h6,10H,5,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O3
Molecular Weight 210.13
AlogP 2.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 23068-96-4
NORMAN SUSDAT
PubChem 90877