| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:33:10 UTC |
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| Update Date | 2016-11-09 01:22:51 UTC |
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| Accession Number | CHEM043041 |
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| Identification |
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| Common Name | Benzoic acid, 3-[[(2,3-dihydroxypropyl)amino]carbonyl]-5-nitro- |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-[(2,3-Dihydroxypropyl)-C-hydroxycarbonimidoyl]-5-nitrobenzoate | Generator |
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| Chemical Formula | C11H12N2O7 |
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| Average Molecular Mass | 284.224 g/mol |
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| Monoisotopic Mass | 284.064 g/mol |
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| CAS Registry Number | 122731-58-2 |
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| IUPAC Name | 3-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-5-nitrobenzoic acid |
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| Traditional Name | 3-[(2,3-dihydroxypropyl)-C-hydroxycarbonimidoyl]-5-nitrobenzoic acid |
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| SMILES | OCC(O)CN=C(O)C1=CC(=CC(=C1)N(=O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C11H12N2O7/c14-5-9(15)4-12-10(16)6-1-7(11(17)18)3-8(2-6)13(19)20/h1-3,9,14-15H,4-5H2,(H,12,16)(H,17,18) |
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| InChI Key | RSVSHBISQDLBEZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Nitrobenzoic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Nitrobenzoate
- Benzamide
- Benzoic acid
- Nitrobenzene
- Nitroaromatic compound
- Benzoyl
- 1,2-diol
- Carboxamide group
- Organic nitro compound
- C-nitro compound
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Organic zwitterion
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0090000000-3b0e3b1f9c1cead4791d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00re-3090000000-e6d053642144506fd2e6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05i1-5950000000-832052c4e71e42e1e2c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00lr-0090000000-a8ca332729707127693b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05ui-0090000000-50e9851616615c271409 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-9150000000-e57ab0545a055bf512b6 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 15550102 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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