Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501005107

Structure

InChI Key DTINVFQEAGADMV-UHFFFAOYSA-N
Smiles O=C(OC1=CC=C(C=C1)CCC(=O)C)C(C)CC
InChI
InChI=1/C15H20O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h7-11H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.14
AlogP 3.16
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84812-73-7
NORMAN SUSDAT
PubChem 3020149