Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6065557

Structure

InChI Key QCWTWMJMLSKQCJ-UHFFFAOYSA-N
Smiles C1=C[N+](=CC=C1C(=O)O)[O-]
InChI
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1O3
Molecular Weight 139.03
AlogP 0.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 64.24
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13602-12-5
NORMAN SUSDAT
PubChem 26130
ChemSpider 24341.0