| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:26:36 UTC |
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| Update Date | 2016-11-09 01:15:22 UTC |
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| Accession Number | CHEM016298 |
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| Identification |
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| Common Name | Diphenhydramine hydrochloride |
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| Class | Small Molecule |
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| Description | The hydrochloride salt of diphenhydramine. |
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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-(Benzhydryloxy)-N,N-dimethylethylamine hydrochloride | ChEBI | | 2-(Diphenylmethoxy)-N,N-dimethylethanamine hydrochloride | ChEBI | | alpha-Hydroxydiphenylmethane-beta-dimethylaminoethyl ether hydrochloride | ChEBI | | beta-Dimethylaminoethyl benzhydryl ether hydrochloride | ChEBI | | Diphenhydramine HCL | ChEBI | | Benadryl | Kegg | | a-Hydroxydiphenylmethane-b-dimethylaminoethyl ether hydrochloride | Generator | | Α-hydroxydiphenylmethane-β-dimethylaminoethyl ether hydrochloride | Generator | | b-Dimethylaminoethyl benzhydryl ether hydrochloride | Generator | | Β-dimethylaminoethyl benzhydryl ether hydrochloride | Generator | | Dormin | MeSH | | Dimedrol | MeSH | | Diphenylhydramin | MeSH | | 2-Diphenylmethoxy-N,N-dimethylethylamine | MeSH | | Citrate, diphenhydramine | MeSH | | Benhydramin | MeSH | | Diphenhydramine citrate | MeSH | | Diphenhydramine citrate (1:1) | MeSH | | Benzhydramine | MeSH | | Diphenylhydramine | MeSH | | Diphenhydramine | MeSH | | Allerdryl | MeSH | | Hydrochloride, diphenhydramine | MeSH | | Benylin | MeSH |
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| Chemical Formula | C17H22ClNO |
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| Average Molecular Mass | 291.816 g/mol |
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| Monoisotopic Mass | 291.139 g/mol |
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| CAS Registry Number | 147-24-0 |
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| IUPAC Name | [2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride |
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| Traditional Name | diphenhydramine hydrochloride |
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| SMILES | Cl.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H |
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| InChI Key | PCHPORCSPXIHLZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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| Direct Parent | Diphenylmethanes |
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| Alternative Parents | |
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| Substituents | - Diphenylmethane
- Benzylether
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Hydrochloride
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-1900000000-4f1119c9127c0617a327 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-014i-2900000000-dfad1b6c985a5178465f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-a8a2b64fd77d6d89f885 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0090000000-a8a2b64fd77d6d89f885 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0090000000-a8a2b64fd77d6d89f885 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-5ec0b4b3e5013b007d20 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0090000000-5ec0b4b3e5013b007d20 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0090000000-5ec0b4b3e5013b007d20 | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | 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 | DBSALT000056 |
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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 | Diphenhydramine_Hydrochloride |
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| Chemspider ID | Not Available |
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| ChEBI ID | 4637 |
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| PubChem Compound ID | 8980 |
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| Kegg Compound ID | C07784 |
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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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