Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T258D82AEJ
EPA CompTox DTXSID80210802

Structure

InChI Key RBQIPEJXQPQFJX-UHFFFAOYSA-N
Smiles NC(=O)c1cc(O)c(O)c(O)c1
InChI
InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O4
Molecular Weight 169.04
AlogP 0.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 104.77
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 618-73-5
NORMAN SUSDAT
FDA SRS T258D82AEJ
PubChem 69256
ChemSpider 62469.0