| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:34:54 UTC |
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| Update Date | 2016-11-09 01:09:17 UTC |
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| Accession Number | CHEM004107 |
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| Identification |
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| Common Name | p-Dinitrobenzene |
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| Class | Small Molecule |
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| Description | A dinitrobenzene carrying nitro groups at positions 1 and 4. |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
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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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| p-Dinitrobenzene | ChEBI |
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| Chemical Formula | C6H4N2O4 |
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| Average Molecular Mass | 168.108 g/mol |
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| Monoisotopic Mass | 168.017 g/mol |
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| CAS Registry Number | 100-25-4 |
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| IUPAC Name | 1,4-dinitrobenzene |
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| Traditional Name | P-dinitrobenzene |
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| SMILES | O=N(=O)C1=CC=C(C=C1)N(=O)=O |
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| InChI Identifier | InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H |
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| InChI Key | FYFDQJRXFWGIBS-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Nitrobenzenes |
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| Direct Parent | Nitrobenzenes |
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| Alternative Parents | |
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| Substituents | - Nitrobenzene
- Nitroaromatic compound
- Organic nitro compound
- C-nitro compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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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 | |
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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 | 1,4-Dinitrobenzene |
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| Chemspider ID | Not Available |
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| ChEBI ID | 51398 |
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| PubChem Compound ID | 7492 |
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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 | |
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