Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SO5F79G1MJ
EPA CompTox DTXSID90887463

Structure

InChI Key NBKYPRRBTKRGLE-UHFFFAOYSA-N
Smiles CCC(=O)OC1=C(C)OC=CC1=O
InChI
InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 56.51
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 68555-63-5
NORMAN SUSDAT
FDA SRS SO5F79G1MJ
PubChem 110543
ChemSpider 99219.0