Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:45:41 UTC |
---|
Update Date | 2022-03-07 02:53:08 UTC |
---|
HMDB ID | HMDB0031822 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Nitarsone |
---|
Description | Nitarsone, also known as histostat or 4-O2c6h4aso3h2, 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. Based on a literature review a significant number of articles have been published on Nitarsone. |
---|
Structure | O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11) |
---|
Synonyms | Value | Source |
---|
(p-Nitrophenyl)arsonic acid | ChEBI | 4-Nitrobenzenearsonic acid | ChEBI | 4-Nitrophenylarsonic acid | ChEBI | 4-O2c6h4AsO3h2 | ChEBI | Histostat | ChEBI | Nitarson | ChEBI | Nitarsonum | ChEBI | p-Nitrobenzenearsonic acid | ChEBI | p-Nitrophenylarsonic acid | ChEBI | (p-Nitrophenyl)arsonate | Generator | 4-Nitrobenzenearsonate | Generator | 4-Nitrophenylarsonate | Generator | p-Nitrobenzenearsonate | Generator | p-Nitrophenylarsonate | Generator | (4-Nitrophenyl)-arsonic acid | HMDB | 4-(Hydroxy(oxido)amino)phenylarsonic acid | HMDB | Arsonic acid, 4-nitrophenyl | HMDB | C6H6AsNO5 | HMDB | Hep-a-stat | HMDB | Histostat 50 | HMDB | Histostat-50 | HMDB | Nitarsone(usan) | HMDB | Nitarsone, inn, usan | HMDB | NSC 5085 | HMDB | p-Nitro-benzenearsonic acid | HMDB | p-Nitrobenzenearsonic acid, 8ci | HMDB | Nitarsone, monosodium salt | HMDB | Nitarsone, disodium salt | HMDB |
|
---|
Chemical Formula | C6H6AsNO5 |
---|
Average Molecular Weight | 247.0371 |
---|
Monoisotopic Molecular Weight | 246.946193724 |
---|
IUPAC Name | (4-nitrophenyl)arsonic acid |
---|
Traditional Name | histostat |
---|
CAS Registry Number | 98-72-6 |
---|
SMILES | O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O |
---|
InChI Identifier | InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11) |
---|
InChI Key | FUUFQLXAIUOWML-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
- Pentaorganoarsane
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Oxygen-containing organoarsenic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic metalloid salt
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organoarsenic compound
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 298 - 300 °C | 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 |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Nitarsone GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2890000000-a3acf3293eae7a0684b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitarsone 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 - Nitarsone 90V, Negative-QTOF | splash10-0ab9-0900000000-45a948d2717ab2be4295 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nitarsone 75V, Negative-QTOF | splash10-0ab9-0900000000-263eb9e558df28fec9f5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nitarsone 60V, Negative-QTOF | splash10-0ab9-0900000000-6cadf14a24708ad0c1c2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nitarsone 45V, Negative-QTOF | splash10-059i-0900000000-1063733419b9b33d41fd | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nitarsone 15V, Negative-QTOF | splash10-000b-0690000000-66b62c233912e541cc3b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Nitarsone 30V, Negative-QTOF | splash10-000i-0910000000-7020a4100304636dcc5b | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 10V, Positive-QTOF | splash10-0002-0090000000-62891226aa9ca258ede2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 20V, Positive-QTOF | splash10-00dl-0090000000-2d936ca40f0bface1726 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 40V, Positive-QTOF | splash10-00kb-1970000000-dfc529b0f93c6dcc8d1b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 10V, Negative-QTOF | splash10-000i-0090000000-a16175bbc62ffed663b0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 20V, Negative-QTOF | splash10-0002-0090000000-0cadf4e759362c6d473e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 40V, Negative-QTOF | splash10-000i-1930000000-16f839acf98e7ba63149 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 10V, Positive-QTOF | splash10-0002-0090000000-f19674757ba09d0dcef8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 20V, Positive-QTOF | splash10-0002-0090000000-e6f3ecb68157bd1c3bc1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 40V, Positive-QTOF | splash10-0w29-9200000000-a95e0c2ae27fd12d23bc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 10V, Negative-QTOF | splash10-0002-0090000000-29d79b09c2e5f484e536 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 20V, Negative-QTOF | splash10-0002-0090000000-29d79b09c2e5f484e536 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Nitarsone 40V, Negative-QTOF | splash10-00di-0940000000-0009cbf993e797ddc523 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
|
---|