Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


View large 3D structure

Molecular Formula: C6H5NO3

Natural Isotopic Abundance Mass: 139.1088000000

Mono-Isotopic Molecular Masses:

  • C12N14: 139.026943032
  • C13N14: 145.047072059
  • C12N15: 140.023977925
  • C13N15: 145.047072059

InChI string: InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

IUPAC: 4-nitrophenol

PubChem Compound (CID): 980
KEGG Compound ID: C00870
CAS Registry number: 100-02-7 22098-38-0 57936-22-8 64047-79-6 64047-80-9 64047-81-0 64047-82-1 64047-83-2 64070-86-6 824-78-2
ChEBI: 16836
NSC: 1317
CCRIS: 2316
HSDB: 1157
EINECS: 202-811-7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,