Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1E2L0W6KK8
EPA CompTox DTXSID60161303

Structure

InChI Key MGMUFSXXHCQPGA-UHFFFAOYSA-N
Smiles c1c(c(c(c(c1O)O)O)C=O)CO
InChI
InChI=1S/C8H8O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1,3,9,11-13H,2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O5
Molecular Weight 184.04
AlogP 0.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 97.99
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1403-56-1
NORMAN SUSDAT
FDA SRS 1E2L0W6KK8
PubChem 14964
ChemSpider 14249.0