Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70168429

Structure

InChI Key BSOXVRQPIPFIDU-UHFFFAOYSA-N
Smiles c1c(c(c(c(c1O)O)O)C=O)C=O
InChI
InChI=1S/C8H6O5/c9-2-4-1-6(11)8(13)7(12)5(4)3-10/h1-3,11-13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O5
Molecular Weight 182.02
AlogP 0.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 94.83
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 20312-27-0
NORMAN SUSDAT
PubChem 167570
ChemSpider 146597.0