bmse000640 2,4,5-trichlorophenoxyacetic acid at BMRB

2,4,5-trichlorophenoxyacetic acid

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

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

2,4,5-trichlorophenoxyacetic acid

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.