Dataset
Dinitrocresol
Chemical Info
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. |