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:

4-Nitrophenol image

View large 3D structure

Molecular Formula: C6 H5 N O3

Natural Isotopic Abundance Mass: 139.1088000000

Mono-Isotopic Molecular Masses:

  • C12N14: 139.026943032
  • C13N14: 145.047072059
  • C12N15: 140.023977925
  • C13N15: 146.044106952

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

isomeric and canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165034   150548   4127
PubChem Compound (CID):   980
KEGG: Compound ID   C00870
CAS Registry IDs:   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
PDB Chemical Component   NPO
Miscellaneous Databases and IDs:   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.

Atom numbering calculated using ALATIS. Citation: 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,