Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 11:09:41 UTC |
---|
Update Date | 2021-09-26 23:05:57 UTC |
---|
HMDB ID | HMDB0252995 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-Chloro-5-nitro-N-phenylbenzamide |
---|
Description | 2-chloro-5-nitro-N-phenylbenzamide belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 2-chloro-5-nitro-N-phenylbenzamide is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-5-nitro-n-phenylbenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-5-nitro-N-phenylbenzamide 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 | [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1 InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) |
---|
Synonyms | Value | Source |
---|
2-Chloro-5-nitrobenzanilide | Kegg | 2-Chloro-5-nitro-N-phenylbenzene-1-carboximidate | Generator |
|
---|
Chemical Formula | C13H9ClN2O3 |
---|
Average Molecular Weight | 276.675 |
---|
Monoisotopic Molecular Weight | 276.030169871 |
---|
IUPAC Name | 2-chloro-5-nitro-N-phenylbenzamide |
---|
Traditional Name | 2-chloro-5-nitrobenzanilide |
---|
CAS Registry Number | Not Available |
---|
SMILES | [O-][N+](=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) |
---|
InChI Key | DNTSIBUQMRRYIU-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Nitrobenzenes |
---|
Direct Parent | Nitrobenzenes |
---|
Alternative Parents | |
---|
Substituents | - Nitrobenzene
- Nitroaromatic compound
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- C-nitro compound
- Organic nitro compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Carboximidic acid
- Carboximidic acid derivative
- Organic oxoazanium
- Organic nitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic zwitterion
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
2-Chloro-5-nitro-N-phenylbenzamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 2306.8 | Semi standard non polar | 33892256 | 2-Chloro-5-nitro-N-phenylbenzamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 2339.2 | Standard non polar | 33892256 | 2-Chloro-5-nitro-N-phenylbenzamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 3069.4 | Standard polar | 33892256 | 2-Chloro-5-nitro-N-phenylbenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 2579.4 | Semi standard non polar | 33892256 | 2-Chloro-5-nitro-N-phenylbenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 2527.9 | Standard non polar | 33892256 | 2-Chloro-5-nitro-N-phenylbenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC([N+](=O)[O-])=CC=C1Cl)C1=CC=CC=C1 | 3122.1 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fr-9340000000-dcec9154f7dde8c70a03 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 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 |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide LC-ESI-qTof , Positive-QTOF | splash10-00dj-3960000000-a7dc9d06200fd3114dc2 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide , positive-QTOF | splash10-0a4i-3930000000-98176efec89b70f91a6c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 15V, Negative-QTOF | splash10-0a4i-0910000000-8be5c84ea794d6ed15a0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 30V, Negative-QTOF | splash10-0a4i-0900000000-7dfd29352a5856b03c62 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 60V, Negative-QTOF | splash10-0a4i-1900000000-e6cce40ef76ff4d6ab01 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 45V, Negative-QTOF | splash10-0a4i-0900000000-57ae4308b3ba8e03107e | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 10V, Positive-QTOF | splash10-004i-0090000000-5028a8df8f9b81c93917 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 20V, Positive-QTOF | splash10-004i-0090000000-60da5ea2b61310aaf700 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 40V, Positive-QTOF | splash10-004i-3790000000-23e99fa001a60441a626 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 10V, Negative-QTOF | splash10-004i-0090000000-39fedeb9a2a6430d9b90 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 20V, Negative-QTOF | splash10-004i-0090000000-dffc08dc66c339eafabd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-5-nitro-N-phenylbenzamide 40V, Negative-QTOF | splash10-004l-5290000000-6304f208af68870bab32 | 2016-08-03 | Wishart Lab | View Spectrum |
|
---|