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

2,4,5-trichlorophenoxyacetic Acid bmse000640 - Data

2_4_5_trichlorophenoxyacetic_acid synonyms

(2,4,5-Trichlorophenoxy)acetic acid; (2,4,5-Trichlorphenoxy)essigsaeure; (2,4,5-trichlorophenoxy)acetic acid; 2,4,5-T; 2,4,5-Trichlorophenoxyacetic acid; 2,4,5-Trichlorphenoxyessigsaeure; Acetic acid, (2,4,5-trichlorophenoxy)-; Esteron 245; Trioxone

Wikipedia:

Graphical representations:

2_4_5_trichlorophenoxyacetic_acid

View large 3D structure

Molecular Formula: C8H5O3Cl3

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)

CAS Registry number: 93-76-5
ChEBI: CHEBI:27903
ChemSpider: 13847721
EPA DSSTox: 30098
KEGG Compound ID: C07100
MDL: MFCD00004301
MMCD: cq_04173
NIST: 3521570443
NMRShiftDB: 20041096
PubChem Compound (CID): 1480
Sigma-Aldrich: T5785_SIGMA

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