Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90967638

Structure

InChI Key RPPMIZUMAXAWTB-UHFFFAOYSA-N
Smiles O=C(OC)C1C(O)=C(C(=O)CC1)C
InChI
InChI=1/C9H12O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h6,11H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O4
Molecular Weight 184.07
AlogP 0.97
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 53103-58-5
NORMAN SUSDAT
PubChem 103738