BMRB

Biological Magnetic Resonance Data Bank


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

Phenoxyacetic Acid

Graphical representations:

phenoxyacetic acid image

Molecular Formula: C8 H8 O3

Natural Isotopic Abundance Mass: 152.14732

Mono-Isotopic Molecular Masses:

  • C12N14: 152.0473441231
  • C13N14: 160.0741828255
  • C12N15: 152.0473441231
  • C13N15: 160.0741828255

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-phenoxyacetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-phenoxyethanoic acid

PubChem Substance (SID):   111677873   5253   10505842
PubChem Compound (CID):   19188
KEGG: Compound ID   C02181
CAS Registry IDs:   122-59-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EPA DSSTox 33885   ChEBI CHEBI:8075   ChemIDplus 000122598   EINECS 204-556-7   NMRShiftDB 20202484   CCRIS 7275   Beilstein Handbook Reference 4-06-00-00634   NIST Chemistry WebBook 1317314233   MMCD cq_01375   CAS 122-59-8

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.