Dataset

heteronuclear multiple bond coherence (HMBC)

dataset for heteronuclear multiple bond coherence (HMBC)

Chemical Information

molecular Image
InChI InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
SMILES CC(=O)c1ccc(c(c1)Cl)Cl
InChI Key WBPAOUHWPONFEQ-UHFFFAOYSA-N
Molecular Formula C8H6Cl2O
Exact Mass 189.039 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WBPAOUHWPONFEQ-UHFFFAOYSA-N/CHMO0000601
License URL
Source https://www.chemotion-repository.net/inchikey/WBPAOUHWPONFEQ-UHFFFAOYSA-N/CHMO0000601
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-04-24
Related Molecule
  • 1-(3,4-dichlorophenyl)ethanone
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    Data-Source Molecule ID Data-Source
    20040342 NMRShiftDB
    75841 PubChem
    MCULE-1579581072 Mcule
    J80.534C Nikkaji
    ZINC000000152801 ZINC
    DTXSID8062571 EPA CompTox Dashboard
    YIFDUN CCDC
    CB1415632 ChemicalBook
    484231 eMolecules
    CHEMBL4640796 ChEMBL
    2642-63-9 ACToR
    15171480 PubChem: Thomson Pharma
    SCHEMBL313211 SureChEMBL
    The data in this table is sourced from UniChem at EBI.