Dataset

Efavirenz; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000370 contains the MS mass spectrum of Efavirenz with the InChIkey XPOQHMRABVBWPR-ZDUSSCGKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
SMILES Clc(c3)cc(c(c3)1)C(C#CC(C2)C2)(OC(=O)N1)C(F)(F)F
InChI Key XPOQHMRABVBWPR-ZDUSSCGKSA-N
Molecular Formula C14H9ClF3NO2
Exact Mass 315.027 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000370
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL223228 ChEMBL
    DB00625 DrugBank
    12014858 PubChem: Drugs of the Future
    EFZ PDBe
    SAM001246667 NIH Clinical Collection
    119486 ChEBI
    C08088 KEGG Ligand
    EFAVIRENZ DailyMed
    SUSTIVA rxnorm
    EFAVIRENZ rxnorm
    2483 BindingDB
    SUSTIVA clinicaltrials
    STOCRIN clinicaltrials
    AJEYAQ CCDC
    11287 Guide to Pharmacology
    HY-10572 MedChemExpress
    DTXSID9046029 EPA CompTox Dashboard
    989 DrugCentral
    ZINC000002020233 ZINC
    J727.577C Nikkaji
    EFAVIRENZ clinicaltrials
    PD003010 ProbesDrugs
    L-743726 clinicaltrials
    DMP-266 clinicaltrials
    14850291 PubChem: Thomson Pharma
    LSM-5526 LINCS
    154598-52-4 ACToR
    JE6H2O27P8 FDA SRS
    2735350 eMolecules
    CB7181559 ChemicalBook
    efavirenz DailyMed
    HMDB0014763 Human Metabolome Database
    1704 Brenda
    42381 Brenda
    PA449441 PharmGKB
    SCHEMBL37762 SureChEMBL
    64139 PubChem
    MCULE-3949811498 Mcule
    The data in this table is sourced from UniChem at EBI.