Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PFR9ME6WAG
EPA CompTox DTXSID3062867

Structure

InChI Key AQDIJIAUYXOCGX-UHFFFAOYSA-N
Smiles COC(=O)c1c(O)cc(O)cc1O
InChI
InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O5
Molecular Weight 184.04
AlogP 0.59
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 86.99
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3147-39-5
NORMAN SUSDAT
FDA SRS PFR9ME6WAG
PubChem 76600
ChemSpider 69065.0