Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 05V5NVB5Y1
EPA CompTox DTXSID3045851

Structure

InChI Key PTHLEKANMPKYDB-UHFFFAOYSA-N
Smiles CCC(=O)c1c(O)cc(O)cc1O
InChI
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O4
Molecular Weight 182.06
AlogP 1.4
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2295-58-1
NORMAN SUSDAT
FDA SRS 05V5NVB5Y1
PubChem 3362
ChemSpider 3245.0