Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Orthanilic Acid

Graphical representations:


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Molecular Formula: C6H7NO3S

Natural Isotopic Abundance Mass: 173.18968

Mono-Isotopic Molecular Masses:

  • C12N14: 173.0146637862
  • C13N14: 179.034792813
  • C12N15: 174.0116986794
  • C13N15: 180.0318277062

InChI string: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

PubChem Compound (CID): 6926
CAS Registry number: 88-21-1
MMCD: cq_03557
CAS Registry number: 88-21-1
Sigma-Aldrich: A86805_ALDRICH
EPA DSSTox: 33787
ChemIDplus: 000088211
EINECS: 201-810-9
CCRIS: 4575
KEGG Compound ID: C06333
NIST Chemistry WebBook: 3771043088
NIST: 3771043088

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,