Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V2QA7KU4DZ
EPA CompTox DTXSID8062868

Structure

InChI Key IIUJCQYKTGNRHH-UHFFFAOYSA-N
Smiles NC(=O)c1ccc(O)cc1O
InChI
InChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N1O3
Molecular Weight 153.04
AlogP 0.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 84.54
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3147-45-3
NORMAN SUSDAT
FDA SRS V2QA7KU4DZ
PubChem 76601
ChemSpider 69066.0