Dataset

Efavirenz

This MassBank record with Accession MSBNK-Waters-WA000373 contains the MS mass spectrum of Efavirenz with the InChIkey XPOQHMRABVBWPR-ZDUSSCGKSA-N.

Chemical Info

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-WA000373
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:45:47.038928
MetadataModified 2024-01-11T22:45:47.197747
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
119486 ChEBI
SAM001246667 NIH Clinical Collection
EFZ PDBe
C08088 KEGG Ligand
12014858 PubChem: Drugs of the Future
DB00625 DrugBank
CHEMBL223228 ChEMBL
2735350 eMolecules
DTXSID9046029 EPA CompTox Dashboard
989 DrugCentral
ZINC000002020233 ZINC
EFAVIRENZ DailyMed
SUSTIVA rxnorm
HY-10572 MedChemExpress
2483 BindingDB
SUSTIVA clinicaltrials
STOCRIN clinicaltrials
EFAVIRENZ clinicaltrials
11287 Guide to Pharmacology
EFAVIRENZ rxnorm
HMDB0014763 Human Metabolome Database
CB7181559 ChemicalBook
PA449441 PharmGKB
efavirenz DailyMed
1704 Brenda
42381 Brenda
PD003010 ProbesDrugs
L-743726 clinicaltrials
DMP-266 clinicaltrials
14850291 PubChem: Thomson Pharma
LSM-5526 LINCS
154598-52-4 ACToR
JE6H2O27P8 FDA SRS
J727.577C Nikkaji
SCHEMBL37762 SureChEMBL
MCULE-3949811498 Mcule
64139 PubChem
AJEYAQ CCDC
The data in this table is sourced from UniChem at EBI.