Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Nitrophenyl Phosphate

Graphical representations:

4-Nitrophenyl phosphate image

View large 3D structure

Molecular Formula: C6 H6 N O6 P

Natural Isotopic Abundance Mass: 219.0887010000

Mono-Isotopic Molecular Masses:

  • C12N14: 218.99327344
  • C13N14: 225.013402467
  • C12N15: 219.990308334
  • C13N15: 226.0104373604

InChI String: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)

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

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
(4-nitrophenoxy)phosphonic acid

PubChem Substance (SID):   85165070   152714   6198
PubChem Compound (CID):   378
KEGG: Compound ID   C03360
CAS Registry IDs:   32348-90-6   4264-83-9   330-13-2   54306-27-3   32348-91-7
PDB Chemical Component   4NP
Miscellaneous Databases and IDs:   ChemIDplus 000330132   EINECS 206-353-9

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,