Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80966317

Structure

InChI Key HEBLFQHRAHRFNP-UHFFFAOYSA-N
Smiles O=C1C(O)=C(OC1(C)C(O)C)C
InChI
InChI=1/C8H12O4/c1-4-6(10)7(11)8(3,12-4)5(2)9/h5,9-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 51994-11-7
NORMAN SUSDAT
PubChem 103578