Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:51 UTC |
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Update Date | 2022-03-07 02:51:58 UTC |
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HMDB ID | HMDB0015367 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bromodiphenhydramine |
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Description | Bromodiphenhydramine is only found in individuals that have used or taken this drug. It is an ethanolamine antihistamine with antimicrobial property. Bromodiphenhydramine is used in the control of cutaneous allergies. Ethanolamine antihistamines produce marked sedation in most patientsBromodiphenhydramine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. |
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Structure | CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3 |
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Synonyms | Value | Source |
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2-(p-Bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine | ChEBI | beta-(p-Bromobenzhydryloxy)ethyldimethylamine | ChEBI | beta-Dimethylaminoethyl p-bromobenzhydryl ether | ChEBI | Bromazina | ChEBI | Bromazinum | ChEBI | 2-(p-Bromo-a-phenylbenzyloxy)-N,N-dimethylethylamine | Generator | 2-(p-Bromo-α-phenylbenzyloxy)-N,N-dimethylethylamine | Generator | b-(p-Bromobenzhydryloxy)ethyldimethylamine | Generator | Β-(p-bromobenzhydryloxy)ethyldimethylamine | Generator | b-Dimethylaminoethyl p-bromobenzhydryl ether | Generator | Β-dimethylaminoethyl p-bromobenzhydryl ether | Generator | Amodryl | HMDB | Bromazin | HMDB | Bromazine | HMDB | Bromdiphenhydramine | HMDB | Bromodiphenhydramine hydrochloride | HMDB | Ambodryl | HMDB |
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Chemical Formula | C17H20BrNO |
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Average Molecular Weight | 334.251 |
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Monoisotopic Molecular Weight | 333.072826914 |
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IUPAC Name | {2-[(4-bromophenyl)(phenyl)methoxy]ethyl}dimethylamine |
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Traditional Name | bromodiphenhydramine |
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CAS Registry Number | 1808-12-4 |
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SMILES | CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 |
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InChI Identifier | InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3 |
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InChI Key | NUNIWXHYABYXKF-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
- Bromobenzene
- Halobenzene
- Aryl bromide
- Aryl halide
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Dialkyl ether
- Organobromide
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0034 g/L | Not Available | LogP | 4 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Bromodiphenhydramine EI-B (Non-derivatized) | splash10-0a4i-9000000000-53342d9a3abac3e5c130 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Bromodiphenhydramine EI-B (Non-derivatized) | splash10-0a4i-9000000000-53342d9a3abac3e5c130 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bromodiphenhydramine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9170000000-a9ca360a39867bdc60e3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bromodiphenhydramine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bromodiphenhydramine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 10V, Negative-QTOF | splash10-001i-1029000000-87dd03a792f708d9d560 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 20V, Negative-QTOF | splash10-01q9-4298000000-6b6342526e6f4ecb97e7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 40V, Negative-QTOF | splash10-0ufr-7940000000-034e1b52c692b487913f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 10V, Negative-QTOF | splash10-001i-0019000000-ef5c1d55ed2ce8849a56 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 20V, Negative-QTOF | splash10-0233-9272000000-29ea7428b9a497e3fd80 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 40V, Negative-QTOF | splash10-0a6u-3490000000-1cd8fd6f5553771b70e7 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 10V, Positive-QTOF | splash10-001i-1019000000-1f077c44d5a8983889d9 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 20V, Positive-QTOF | splash10-008c-8198000000-4408b93513107a5fa257 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 40V, Positive-QTOF | splash10-00dl-9230000000-62fdc401b129d1d31d65 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 10V, Positive-QTOF | splash10-000x-0094000000-3cf414b28e1dcbff7ea2 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 20V, Positive-QTOF | splash10-0006-0090000000-9617a3dfb8b832dc2bb3 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bromodiphenhydramine 40V, Positive-QTOF | splash10-0006-1090000000-cc1dcdb2d999990b6388 | 2021-10-11 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01237 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB01237 | | details |
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Abnormal Concentrations |
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| Not Available |
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Predicted Concentrations |
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Blood | 0.000 uM | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities | Blood | 0.000 umol/mmol creatinine | Adult (>18 years old) | Both | Normal | Predicted based on drug qualities |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB01237 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2350 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Bromazine |
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METLIN ID | Not Available |
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PubChem Compound | 2444 |
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PDB ID | Not Available |
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ChEBI ID | 59177 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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