| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:18:28 UTC |
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| Update Date | 2016-11-09 01:15:49 UTC |
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| Accession Number | CHEM018521 |
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| Identification |
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| Common Name | Apraclonidine hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of apraclonidine. |
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| Contaminant Sources | - 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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| 2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride | ChEBI | | 2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride | ChEBI | | 2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride | ChEBI | | 2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride | ChEBI | | 3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride | ChEBI | | Apraclonidina | ChEBI | | Apraclonidine | ChEBI | | Apraclonidine HCL | ChEBI | | Apraclonidinum | ChEBI | | p-Aminoclonidine hydrochloride | ChEBI | | Iopidine | Kegg | | 4-Aminoclonidine | MeSH | | Iopimax | MeSH | | Para-aminoclonidine | MeSH | | p-Aminoclonidine | MeSH | | 2-(4-Amino-2,6-dichloro)phenyliminoimidazolidine | MeSH |
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| Chemical Formula | C9H11Cl3N4 |
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| Average Molecular Mass | 281.569 g/mol |
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| Monoisotopic Mass | 280.005 g/mol |
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| CAS Registry Number | 73218-79-8 |
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| IUPAC Name | 2,6-dichloro-N1-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine hydrochloride |
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| Traditional Name | apraclonidine hydrochloride |
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| SMILES | Cl.NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 |
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| InChI Identifier | InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H |
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| InChI Key | OTQYGBJVDRBCHC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
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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 | Halobenzenes |
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| Direct Parent | Dichlorobenzenes |
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| Alternative Parents | |
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| Substituents | - 1,3-dichlorobenzene
- Aniline or substituted anilines
- Aryl chloride
- Aryl halide
- 2-imidazoline
- Guanidine
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Primary amine
- Hydrochloride
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-43d24e44c57dc7ef9160 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-43d24e44c57dc7ef9160 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0090000000-43d24e44c57dc7ef9160 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-90b775e902c0bd3540b3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0090000000-90b775e902c0bd3540b3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0090000000-90b775e902c0bd3540b3 | 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 | DBSALT000819 |
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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 | Apraclonidine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 2789 |
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| PubChem Compound ID | 51763 |
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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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