| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:37:13 UTC |
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| Update Date | 2016-11-09 01:16:05 UTC |
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| Accession Number | CHEM019908 |
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| Identification |
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| Common Name | Propamidine |
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| Class | Small Molecule |
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| Description | A polyether that is the bis(4-guanidinophenyl) ether of propane-1,3-diol. Used (as its isethionate salt) for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. |
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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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| 4,4'-(1,3-Propanediylbis(oxy))bis-benzenecarboximidamide | ChEBI | | 4,4'-(Trimethylenedioxy)dibenzamidine | ChEBI | | Propamidina | ChEBI | | Propamidinum | ChEBI | | 1,3-Bis(P-amidinophenoxy)propane | MeSH | | DAPP-H | MeSH | | 1,3-Di-(P-amidinophenoxymethyl)-propane | MeSH | | DAPP-BR | MeSH | | Propamidine dihydrochloride | MeSH | | 1,3-Di-(4-amidinophenoxy)propane | MeSH |
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| Chemical Formula | C17H20N4O2 |
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| Average Molecular Mass | 312.366 g/mol |
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| Monoisotopic Mass | 312.159 g/mol |
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| CAS Registry Number | 104-32-5 |
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| IUPAC Name | 4-[3-(4-carbamimidoylphenoxy)propoxy]benzene-1-carboximidamide |
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| Traditional Name | propamidine |
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| SMILES | NC(=N)C1=CC=C(OCCCOC2=CC=C(C=C2)C(N)=N)C=C1 |
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| InChI Identifier | InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21) |
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| InChI Key | WTFXJFJYEJZMFO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenol ethers |
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| Sub Class | Not Available |
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| Direct Parent | Phenol ethers |
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| Alternative Parents | |
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| Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboximidamide
- Ether
- Carboxylic acid amidine
- Amidine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0c0a-0911000000-b4ede31a82581d70003e | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0319000000-3dee07e9eb90f9f33f8e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01tj-0943000000-1bd6cc3aa9a3c369a0de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007c-3900000000-eec10aea68832a279274 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0409000000-6175ffcee41640742b57 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01p9-0903000000-174833cbbd3a1a0139bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-4900000000-03deb8b5f9b5411dc622 | 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 | DB13296 |
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| HMDB ID | HMDB0256810 |
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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 | Propamidine |
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| Chemspider ID | 58475 |
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| ChEBI ID | 87462 |
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| PubChem Compound ID | Not Available |
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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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