Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20908998

Structure

InChI Key LRHFWTSUYLXTPU-UHFFFAOYSA-N
Smiles O=C1OC(OC)C=C1
InChI
InChI=1/C5H6O3/c1-7-5-3-2-4(6)8-5/h2-3,5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6O3
Molecular Weight 114.03
AlogP 0.07
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 35.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 10449-66-8
NORMAN SUSDAT
PubChem 112042