Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 03:48:26 UTC |
---|
Update Date | 2021-09-26 23:00:03 UTC |
---|
HMDB ID | HMDB0249302 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- |
---|
Description | BM-212, also known as BM212 CPD, belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Based on a literature review a significant number of articles have been published on BM-212. This compound has been identified in human blood as reported by (PMID: 31557052 ). Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1h-pyrrol-3-yl)methyl)-4-methyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 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 | CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1 InChI=1S/C23H25Cl2N3/c1-17-19(16-27-13-11-26(2)12-14-27)15-23(18-3-5-20(24)6-4-18)28(17)22-9-7-21(25)8-10-22/h3-10,15H,11-14,16H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
1,5-Di(4-chlorophenyl)-2-methyl-3-(4-methylpiperazin-1-yl)methylpyrrole | MeSH | BM212 CPD | MeSH |
|
---|
Chemical Formula | C23H25Cl2N3 |
---|
Average Molecular Weight | 414.37 |
---|
Monoisotopic Molecular Weight | 413.1425532 |
---|
IUPAC Name | 1-{[1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl]methyl}-4-methylpiperazine |
---|
Traditional Name | 1-{[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl}-4-methylpiperazine |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1CCN(CC2=C(C)N(C(=C2)C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1 |
---|
InChI Identifier | InChI=1S/C23H25Cl2N3/c1-17-19(16-27-13-11-26(2)12-14-27)15-23(18-3-5-20(24)6-4-18)28(17)22-9-7-21(25)8-10-22/h3-10,15H,11-14,16H2,1-2H3 |
---|
InChI Key | YWZIODCWLMCMMW-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyrroles |
---|
Sub Class | Substituted pyrroles |
---|
Direct Parent | Diphenylpyrroles |
---|
Alternative Parents | |
---|
Substituents | - 1,2-diphenylpyrrole
- Chlorobenzene
- Halobenzene
- N-methylpiperazine
- N-alkylpiperazine
- Aralkylamine
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- 1,4-diazinane
- Piperazine
- Benzenoid
- Heteroaromatic compound
- Tertiary amine
- Tertiary aliphatic amine
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M+H]+ | 196.124 | 30932474 | DeepCCS | [M-H]- | 193.766 | 30932474 | DeepCCS | [M-2H]- | 227.928 | 30932474 | DeepCCS | [M+Na]+ | 203.156 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ka-9308200000-5f86698855be7ac52241 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 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 - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 10V, Positive-QTOF | splash10-03di-0002900000-3707cf2bc1929ffc8f86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 20V, Positive-QTOF | splash10-03di-0009200000-8bcbbdff6d1893d8568b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 40V, Positive-QTOF | splash10-03di-1119100000-cadea2c2925da81cb46f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 10V, Negative-QTOF | splash10-03di-0000900000-7121241f6d7b4a4c85b2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 20V, Negative-QTOF | splash10-03di-1005900000-c55b05e7da48f7b6a864 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Piperazine, 1-((1,5-bis(4-chlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)-4-methyl- 40V, Negative-QTOF | splash10-001i-5009000000-03b4c124ca785bc92cee | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|