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-Hydroxyethyl Salicylate

Graphical representations:

2-Hydroxyethyl salicylate image

View large 3D structure

Molecular Formula: C9 H10 O4

Natural Isotopic Abundance Mass: 182.1733

Mono-Isotopic Molecular Masses:

  • C12N14: 182.0579088094
  • C13N14: 191.0881023496
  • C12N15: 182.0579088094
  • C13N15: 191.0881023496

InChI String: InChI=1S/C9H10O4/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,10-11H,5-6H2

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
2-hydroxyethyl 2-hydroxybenzoate

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac CAS NAME
2-hydroxybenzoic acid 2-hydroxyethyl ester

PUBCHEM iupac SYSTEMATIC NAME
2-hydroxyethyl 2-oxidanylbenzoate

PubChem Substance (SID):   111677879   149883   87691507
PubChem Compound (CID):   6880
KEGG: Compound ID   D01557
CAS Registry IDs:   87-28-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 87-28-5   MMCD cq_09318   EINECS 201-737-2   NMRShiftDB 20200174   ChemDB 6679968   ChemIDplus 000087285   NIST Chemistry WebBook 1296367682

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