Dataset

Dichlorophen; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU237560 contains the MS2 mass spectrum of Dichlorophen with the InChIkey MDNWOSOZYLHTCG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
SMILES OC1=CC=C(Cl)C=C1CC1=C(O)C=CC(Cl)=C1
InChI Key MDNWOSOZYLHTCG-UHFFFAOYSA-N
Molecular Formula C13H10Cl2O2
Exact Mass 268.006 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU237560
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MetadataPublished 2019-03-29
Related Molecule
  • 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL33845 ChEMBL
    C14292 KEGG Ligand
    DB11396 DrugBank
    DICHLOROPHEN rxnorm
    HY-12638 MedChemExpress
    34689 ChEBI
    DTXSID6021824 EPA CompTox Dashboard
    50303912 BindingDB
    ZINC000000056435 ZINC
    J4.946H Nikkaji
    HMDB0251200 Human Metabolome Database
    ZZZJKK CCDC
    863 DrugCentral
    12505 Brenda
    CB9111491 ChemicalBook
    21831 Brenda
    125361 Brenda
    155630 Brenda
    MCULE-2962145672 Mcule
    15343810 PubChem: Thomson Pharma
    3037 PubChem
    JAL PDBe
    PD001712 ProbesDrugs
    SCHEMBL18052 SureChEMBL
    LSM-25663 LINCS
    8017-86-5 ACToR
    1322-43-6 ACToR
    97-23-4 ACToR
    T1J0JOU64O FDA SRS
    480752 eMolecules
    The data in this table is sourced from UniChem at EBI.