Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20234800

Structure

InChI Key SNBWCDIAEFVYLF-UHFFFAOYSA-N
Smiles OCC(CO)(CO)CC=O
InChI
InChI=1S/C6H12O4/c7-2-1-6(3-8,4-9)5-10/h2,8-10H,1,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O4
Molecular Weight 148.07
AlogP -1.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 77.76
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 85586-73-8
NORMAN SUSDAT
PubChem 3020832
ChemSpider 2287618.0