BMRB

Biological Magnetic Resonance Data Bank


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

orthanilic acid

Graphical representations:

orthanilic acid image

Molecular Formula: C6 H7 N O3 S

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)

canonical and isomeric SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-aminobenzenesulfonic acid

PUBCHEM iupac TRADITIONAL NAME
2-aminobesylic acid

PUBCHEM iupac SYSTEMATIC NAME
2-azanylbenzenesulfonic acid

PubChem Substance (SID):   111677892   149935   24891357
PubChem Compound (CID):   6926
KEGG: Compound ID   C06333
CAS Registry IDs:   88-21-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 88-21-1   MMCD cq_03557   Sigma-Aldrich A86805_ALDRICH   EPA DSSTox 33787   ChemIDplus 000088211   EINECS 201-810-9   CCRIS 4575   NIST Chemistry WebBook 3771043088   NIST 3771043088

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.