BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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2,4,5-trichlorophenoxyacetic Acid

Graphical representations:

2,4,5-trichlorophenoxyacetic acid image

View large 3D structure

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

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

PubChem Substance (SID):   10445498   111677779   24900316
PubChem Compound (CID):   1480
KEGG: Compound ID   C07100
CAS Registry IDs:   93-76-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:27903   ChemSpider 13847721   EPA DSSTox 30098   MDL MFCD00004301   MMCD cq_04173   NIST 3521570443   NMRShiftDB 20041096   Sigma-Aldrich T5785_SIGMA

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, https://www.nature.com/articles/sdata201773