Dataset

Efavirenz

This MassBank record with Accession MSBNK-Waters-WA000368 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-WA000368
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:46:41.662624
MetadataModified 2024-01-11T22:46:41.812789
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1704 Brenda
42381 Brenda
efavirenz DailyMed
PA449441 PharmGKB
CB7181559 ChemicalBook
HMDB0014763 Human Metabolome Database
2735350 eMolecules
PD003010 ProbesDrugs
L-743726 clinicaltrials
DMP-266 clinicaltrials
14850291 PubChem: Thomson Pharma
LSM-5526 LINCS
154598-52-4 ACToR
JE6H2O27P8 FDA SRS
64139 PubChem
MCULE-3949811498 Mcule
SCHEMBL37762 SureChEMBL
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
EFAVIRENZ clinicaltrials
AJEYAQ CCDC
STOCRIN clinicaltrials
HY-10572 MedChemExpress
11287 Guide to Pharmacology
J727.577C Nikkaji
SUSTIVA clinicaltrials
DTXSID9046029 EPA CompTox Dashboard
ZINC000002020233 ZINC
989 DrugCentral
The data in this table is sourced from UniChem at EBI.