Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00885455

Structure

InChI Key TUYBNEBXRHKEKQ-UHFFFAOYSA-N
Smiles O=C(C)C1(OC(O)(C(=O)C1)C)C
InChI
InChI=1/C8H12O4/c1-5(9)7(2)4-6(10)8(3,11)12-7/h11H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 29549-78-8
NORMAN SUSDAT
PubChem 122507