Dataset

Dinitrocresol

This MassBank record with Accession MSBNK-Waters-WA002754 contains the MS mass spectrum of Dinitrocresol with the InChIkey ZXVONLUNISGICL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
SMILES [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c(C)1
InChI Key ZXVONLUNISGICL-UHFFFAOYSA-N
Molecular Formula C7H6N2O5
Exact Mass 198.028 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-WA002754
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:47.241373
MetadataModified 2024-01-11T22:49:47.402782
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL419564 ChEMBL
C18653 KEGG Ligand
39349 ChEBI
487591 eMolecules
136155 Brenda
20045599 NMRShiftDB
10800 PubChem
1604ZJR09T FDA SRS
15092109 PubChem: Thomson Pharma
37359-43-6 ACToR
534-52-1 ACToR
DTXSID1022053 EPA CompTox Dashboard
ZINC000012405045 ZINC
SCHEMBL20734 SureChEMBL
MCULE-2404871763 Mcule
HMDB0245221 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.