Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 01:34:43 UTC |
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Update Date | 2016-11-09 01:09:17 UTC |
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Accession Number | CHEM004100 |
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Identification |
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Common Name | m-Nitrotoluene |
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Class | Small Molecule |
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Description | A mononitrotoluene carrying a nitro group at position 3. |
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Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
- 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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3-Nitrotoluol | ChEBI | m-Methylnitrobenzene | ChEBI | m-Nitrotoluene | ChEBI | m-Nitrotoluol | ChEBI | Meta-nitrotoluol | ChEBI | Meta-nitrotoluene | MeSH | 1-Methyl-3-nitrobenzene | MeSH | 3-Mononitrotoluene | MeSH |
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Chemical Formula | C7H7NO2 |
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Average Molecular Mass | 137.136 g/mol |
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Monoisotopic Mass | 137.048 g/mol |
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CAS Registry Number | 99-08-1 |
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IUPAC Name | 1-methyl-3-nitrobenzene |
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Traditional Name | 3-nitrotoluene |
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SMILES | CC1=CC(=CC=C1)N(=O)=O |
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InChI Identifier | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 |
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InChI Key | QZYHIOPPLUPUJF-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
- Nitrotoluene
- Nitroaromatic compound
- Toluene
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen 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 | HMDB0245952 |
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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 | 3-Nitrotoluene |
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Chemspider ID | 21106146 |
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ChEBI ID | 39931 |
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PubChem Compound ID | 7422 |
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Kegg Compound ID | C19486 |
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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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