| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:03:21 UTC |
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| Update Date | 2016-11-09 01:13:58 UTC |
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| Accession Number | CHEM009348 |
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| Identification |
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| Common Name | Hexamethyleneimine |
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| Class | Small Molecule |
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| Description | An azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. |
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| Contaminant Sources | - 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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| Azacycloheptane | ChEBI | | Hexahydro-1H-azepine | ChEBI | | Hexahydroazepine | ChEBI | | Hexamethyleneimine | ChEBI | | Hexamethylenimine | ChEBI | | Perhydroazepine | MeSH | | Hexahydroazepine hydrochloride | MeSH |
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| Chemical Formula | C6H13N |
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| Average Molecular Mass | 99.177 g/mol |
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| Monoisotopic Mass | 99.105 g/mol |
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| CAS Registry Number | 111-49-9 |
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| IUPAC Name | azepane |
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| Traditional Name | hexamethyleneimine |
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| SMILES | C1CCCNCC1 |
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| InChI Identifier | InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2 |
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| InChI Key | ZSIQJIWKELUFRJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azepanes |
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| Sub Class | Not Available |
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| Direct Parent | Azepanes |
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| Alternative Parents | |
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| Substituents | - Azepane
- Azacycle
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | Azepane |
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| Chemspider ID | Not Available |
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| ChEBI ID | 32616 |
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| PubChem Compound ID | 8119 |
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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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