Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 72Y4RH8QTA
EPA CompTox DTXSID001028584

Structure

InChI Key VMSMELHEXDVEDE-HWKANZROSA-N
Smiles O=CC=CC=1C=CC=CC1[N+](=O)[O-]
InChI
InChI=1/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8NO3
Molecular Weight 177.04
AlogP 1.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 66894-06-2
NORMAN SUSDAT
FDA SRS 72Y4RH8QTA
PubChem 5367122