| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:37:37 UTC |
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| Update Date | 2016-11-09 01:23:13 UTC |
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| Accession Number | CHEM044851 |
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| Identification |
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| Common Name | [2-[(4-nitrophenyl)amino]ethyl]urea |
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| Class | Small Molecule |
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| Description | |
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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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| N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidate | Generator |
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| Chemical Formula | C9H12N4O3 |
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| Average Molecular Mass | 224.220 g/mol |
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| Monoisotopic Mass | 224.091 g/mol |
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| CAS Registry Number | 27080-42-8 |
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| IUPAC Name | N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidic acid |
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| Traditional Name | N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidic acid |
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| SMILES | OC(=N)NCCNC1=CC=C(C=C1)N(=O)=O |
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| InChI Identifier | InChI=1S/C9H12N4O3/c10-9(14)12-6-5-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2,(H3,10,12,14) |
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| InChI Key | OJYWOOVHUFSZJP-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
- Phenylalkylamine
- Aniline or substituted anilines
- Secondary aliphatic/aromatic amine
- C-nitro compound
- Carbonic acid derivative
- Urea
- Organic nitro compound
- Organic oxoazanium
- Secondary amine
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organopnictogen compound
- Hydrocarbon derivative
- Organic zwitterion
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- 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 | |
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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 | 7342344 |
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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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