Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 11:51:13 UTC |
---|
Update Date | 2021-09-26 23:06:37 UTC |
---|
HMDB ID | HMDB0253415 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Imidazo[1,2-b]pyridazine |
---|
Description | imidazo[1,2-b]pyridazine belongs to the class of organic compounds known as pyridazines and derivatives. Pyridazines and derivatives are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms. Based on a literature review a significant number of articles have been published on imidazo[1,2-b]pyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Imidazo[1,2-b]pyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imidazo[1,2-b]pyridazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H |
---|
Synonyms | Not Available |
---|
Chemical Formula | C6H5N3 |
---|
Average Molecular Weight | 119.127 |
---|
Monoisotopic Molecular Weight | 119.048347173 |
---|
IUPAC Name | imidazo[1,2-b]pyridazine |
---|
Traditional Name | imidazo[1,2-b]pyridazine |
---|
CAS Registry Number | Not Available |
---|
SMILES | C1=CN2N=CC=CC2=N1 |
---|
InChI Identifier | InChI=1S/C6H5N3/c1-2-6-7-4-5-9(6)8-3-1/h1-5H |
---|
InChI Key | VTVRXITWWZGKHV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyridazines and derivatives. Pyridazines and derivatives are compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazines |
---|
Sub Class | Pyridazines and derivatives |
---|
Direct Parent | Pyridazines and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Pyridazine
- N-substituted imidazole
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Imidazo[1,2-b]pyridazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-9400000000-2488faad249ef9e8509f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Imidazo[1,2-b]pyridazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 10V, Positive-QTOF | splash10-00di-0900000000-ef10496369a91fe7fe11 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 20V, Positive-QTOF | splash10-00di-0900000000-d9d1ad963b849b03fbf9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 40V, Positive-QTOF | splash10-0udi-9200000000-aa2a1f8d368c120cea1b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 10V, Negative-QTOF | splash10-014i-0900000000-38ae963283fcac1f0a25 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 20V, Negative-QTOF | splash10-014i-2900000000-b9a40c9333bf0d265a59 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imidazo[1,2-b]pyridazine 40V, Negative-QTOF | splash10-014i-3900000000-86c9b642f34397553f5b | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 120366 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|