Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID601001310

Structure

InChI Key APZPSKFMSWZPKL-UHFFFAOYSA-N
Smiles O=C(OCC(CO)(CO)CO)C(=C)C
InChI
InChI=1/C9H16O5/c1-7(2)8(13)14-6-9(3-10,4-11)5-12/h10-12H,1,3-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O5
Molecular Weight 204.1
AlogP -0.93
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 86.99
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 80548-27-2
NORMAN SUSDAT
PubChem 10219877