Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20886924

Structure

InChI Key HYPNAAKNJGPLND-UHFFFAOYSA-N
Smiles O=C(OCC)C(O)C1=CC=C(O)C=C1O
InChI
InChI=1/C10H12O5/c1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12/h3-5,9,11-13H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O5
Molecular Weight 212.07
AlogP 0.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.99
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 67828-61-9
NORMAN SUSDAT
PubChem 106858