Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5O3N4U82G7
EPA CompTox DTXSID00150554

Structure

InChI Key TXGSOSAONMOPDL-UHFFFAOYSA-N
Smiles CC(C)OC(=O)c1cc(O)c(O)c(O)c1
InChI
InChI=1S/C10H12O5/c1-5(2)15-10(14)6-3-7(11)9(13)8(12)4-6/h3-5,11-13H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O5
Molecular Weight 212.07
AlogP 1.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 86.99
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1138-60-9
NORMAN SUSDAT
FDA SRS 5O3N4U82G7
PubChem 70826
ChemSpider 63990.0