BMRB

Biological Magnetic Resonance Data Bank


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

2,4,5-trichlorophenoxyacetic Acid

Graphical representations:

2,4,5-trichlorophenoxyacetic acid image

Molecular Formula: C8 H5 O3 Cl3

Natural Isotopic Abundance Mass: 255.4825

Mono-Isotopic Molecular Masses:

  • C12N14: 253.9304271568
  • C13N14: 261.9572658592
  • C12N15: 253.9304271568
  • C13N15: 261.9572658592

InCHi String: InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)

canonical and isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(2,4,5-trichlorophenoxy)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(2,4,5-trichlorophenoxy)ethanoic acid

PubChem Substance (SID):   111677779   35239411   9311
PubChem Compound (CID):   1480
KEGG: Compound ID   C07100
CAS Registry IDs:   93-76-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T5785_SIGMA   EPA DSSTox 30098   ChemSpider 13847721   ChEBI CHEBI:27903   NMRShiftDB 20041096   NIST 3521570443   MMCD cq_04173   MDL MFCD00004301

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.