Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90957933

Structure

InChI Key GRUZVKBJCPADAL-UHFFFAOYSA-N
Smiles O=C(OC)C1C(O)=C(C(=O)CC1C)C
InChI
InChI=1/C10H14O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h5,8,12H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 1.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36699-87-3
NORMAN SUSDAT
PubChem 3015856