Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H12O6P2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H2,13,14,15)(H2,16,17,18)
SMILES OP(=O)(c1ccc(cc1)c1ccc(cc1)P(=O)(O)O)O
InChI Key QWSZMKCGMDROKE-UHFFFAOYSA-N
Molecular Formula C12H12O6P2
Exact Mass 314.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QWSZMKCGMDROKE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/QWSZMKCGMDROKE-UHFFFAOYSA-N/CHMO0000593
Version
Author Simon Oßwald
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-01-07
Related Molecule
  • [4-(4-phosphonophenyl)phenyl]phosphonic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    RIGNUR CCDC
    J1.225.695G Nikkaji
    ZINC000001870275 ZINC
    DTXSID10299327 EPA CompTox Dashboard
    SCHEMBL4953765 SureChEMBL
    4329627 eMolecules
    13817-79-3 ACToR
    279154 PubChem
    The data in this table is sourced from UniChem at EBI.