Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301005894

Structure

InChI Key NXEIASUEVWZIDO-UHFFFAOYSA-N
Smiles O=C(OC)C(C(=O)C)CC(=O)C
InChI
InChI=1/C8H12O4/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 60.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 85392-47-8
NORMAN SUSDAT
PubChem 3020675