Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20990252

Structure

InChI Key SPTMYNISHYLZOQ-UHFFFAOYSA-N
Smiles O=C1OC(=CC(=C1)C)CC(=O)OC
InChI
InChI=1/C9H10O4/c1-6-3-7(5-8(10)12-2)13-9(11)4-6/h3-4H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 0.66
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 56.51
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 70007-84-0
NORMAN SUSDAT
PubChem 21149527