Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10887480

Structure

InChI Key NWGAAWUUGRXXSC-UHFFFAOYSA-N
Smiles CC(O)COCC(C)OC(=O)c1ccccc1O
InChI
InChI=1S/C13H18O5/c1-9(14)7-17-8-10(2)18-13(16)11-5-3-4-6-12(11)15/h3-6,9-10,14-15H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O5
Molecular Weight 254.12
AlogP 1.33
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 75.99
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68683-31-8
NORMAN SUSDAT
PubChem 111347
ChemSpider 99905.0