Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:07:27 UTC |
---|
Update date | 2019-11-26 03:01:29 UTC |
---|
Primary ID | FDB007103 |
---|
Secondary Accession Numbers | |
---|
Chemical Information |
---|
FooDB Name | Diazepam |
---|
Description | Diazepam, also known as valium or diastat, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Diazepam has been detected, but not quantified in, common wheats (Triticum aestivum) and potatos (Solanum tuberosum). This could make diazepam a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diazepam. |
---|
CAS Number | 439-14-5 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
7-Chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one | ChEBI | Methyl diazepinone | ChEBI | Valium | ChEBI | Diastat | Kegg | Methyldiazepinone | HMDB | Apaurin | MeSH, HMDB | Faustan | MeSH, HMDB | Relanium | MeSH, HMDB | Seduxen | MeSH, HMDB | Diazemuls | MeSH, HMDB | Sibazon | MeSH, HMDB | Stesolid | MeSH, HMDB | 7-Chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine | biospider | 7-Chloro-1-methyl-5-3H-1,4-benzodiazepin-2(1H)-one | biospider | 7-Chloro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one | biospider | 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one | biospider | 7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2(1H)-one | biospider | 7-chloro-1,3-dihydro-1-Methyl-5-phenyl-2H-1,4-benzodiazepin-2-one | ChEBI | Alboral | biospider | Aliseum | biospider | Alupram | biospider | Amiprol | biospider | An-ding | biospider | Ansilive | biospider | Ansiolin | biospider | Ansiolisina | biospider | Antenex | biospider | Anxicalm | biospider | Anxionil | biospider | Apo-diazepam | biospider | Apozepam | biospider | Armonil | biospider | Arzepam | biospider | Assival | biospider | Atensine | biospider | Atilen | biospider | Azedipamin | biospider | Baogin | biospider | Bensedin | biospider | Benzopin | biospider | Best | biospider | Betapam | biospider | Bialzepam | biospider | Britazepam | biospider | Calmaven | biospider | Calmocitene | biospider | Calmod | biospider | Calmpose | biospider | Caudel | biospider | Centrazepam | biospider | Cercine | biospider | Ceregulart | biospider | Chuansuan | biospider | Desconet | biospider | Desloneg | biospider | Diacepan | biospider | Diaceplex | biospider | Dialag | biospider | Dialar | biospider | Diapam | biospider | Diapax | biospider | Diapine | biospider | Diaquel | biospider | Diatran | biospider | Diazapam | biospider | Diazem | biospider | Diazepin | biospider | Dipam | biospider | Dipaz | biospider | Dipezona | biospider | Disopam | biospider | Dizac | biospider | Doval | biospider | Drenian | biospider | Ducene | biospider | Duksen | biospider | Dupin | biospider | Duxen | biospider | Eridan | biospider | Euphorin p | biospider | Eurosan | biospider | Evacalm | biospider | Faustal | biospider | Gewacalm | biospider | Gradual | biospider | Gubex | biospider | Horizon | biospider | Jinpanfan | biospider | Kratium | biospider | Lamra | biospider | Lembrol | biospider | Levium | biospider | Lovium | biospider | Mandro | biospider | Mandrozep | biospider | Mentalium | biospider | Morosan | biospider | Nellium | biospider | Nerozen | biospider | Nivalen | biospider | Nixtensyn | biospider | Notense | biospider | Novazam | biospider | Pacitran | biospider | Paralium | biospider | Parzam | biospider | Pax | biospider | Paxate | biospider | Paxel | biospider | Paxum | biospider | Placidox 10 | biospider | Placidox 2 | biospider | Placidox 5 | biospider | Plidan | biospider | Pomin | biospider | Propam | biospider | Prozepam | biospider | Psychopax | biospider | Q-Pam | biospider | Quievita | biospider | Radizepam | biospider | Reliver | biospider | Saromet | biospider | Sedapam | biospider | Seduksen | biospider | Serenack | biospider | Serenamin | biospider | Serenzin | biospider | Servizepam | biospider | Setonil | biospider | Sibazone | biospider | Simasedan | biospider | Sipam | biospider | Solis | biospider | Sonacon | biospider | Stesolin | biospider | Tensium | biospider | Tensopam | biospider | Tranimul | biospider | Trankinon | biospider | Tranquirit | biospider | Trazepam | biospider | Umbrium | biospider | Unisedil | biospider | Valaxona | biospider | Valeo | biospider | Valiquid | biospider | Valitran | biospider | Valrelease | biospider | Valuzepam | biospider | Vanconin | biospider | Vatran | biospider | Vazen | biospider | Vazepam | biospider | Velium | biospider | Vival | biospider | Vivol | biospider | Winii | biospider | Zepaxid | biospider | Zipan | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C16H13ClN2O |
---|
IUPAC name | 7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one |
---|
InChI Identifier | InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 |
---|
InChI Key | AAOVKJBEBIDNHE-UHFFFAOYSA-N |
---|
Isomeric SMILES | CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 |
---|
Average Molecular Weight | 284.74 |
---|
Monoisotopic Molecular Weight | 284.071640755 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzodiazepines |
---|
Sub Class | 1,4-benzodiazepines |
---|
Direct Parent | 1,4-benzodiazepines |
---|
Alternative Parents | |
---|
Substituents | - 1,4-benzodiazepine
- Alpha-amino acid or derivatives
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Ketimine
- Lactam
- Carboxylic acid derivative
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic oxygen compound
- Imine
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Physiological effect | Health effect: |
---|
Disposition | Source: Route of exposure: Biological location: |
---|
Role | Environmental role: Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Solid | |
---|
Physical Description | Not Available | |
---|
Mass Composition | Not Available | |
---|
Melting Point | 132 oC | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | 0.05 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
---|
Experimental logP | 2.82 | SANGSTER (1994) |
---|
Experimental pKa | 3.4 | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a59-2490000000-41352db33c43d0b96876 | 2014-09-20 | View Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-000i-0090000000-413ec5151b3a9fd41c47 | Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-0a4i-3690000000-3c601fed832ff090653a | Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-0a59-1290000000-da27f63bddb3263e0063 | Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-000i-0090000000-413ec5151b3a9fd41c47 | Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-0a4i-3690000000-3c601fed832ff090653a | Spectrum | GC-MS | Lappaurin, non-derivatized, GC-MS Spectrum | splash10-0a59-1290000000-da27f63bddb3263e0063 | Spectrum | Predicted GC-MS | Lappaurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05r0-1290000000-3f7c85c012a85c7146de | Spectrum | Predicted GC-MS | Lappaurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-000i-0090000000-bece36773a183e23bfff | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-000i-0490000000-fbdfb84836374f27ffc7 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0006-0950000000-75d9ab376c968b83f255 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0006-0940000000-c585bcb21e1b3008adc1 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0a4i-0590000000-2c33d4fd40c36c20a4a6 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0090000000-695f91d3d5f2e1902be3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0090000000-15d8ced2d42d3e292bb1 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0290000000-dfdaecb8b27bc1ad2c9e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0fdx-0890000000-b77eb07ad61e288eeb19 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0006-0940000000-fb79dac6c46f730fb465 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0006-1930000000-a6412a87698303834034 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0090000000-31830c983339c0e0d918 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0090000000-1028986b8e3b82b4bf96 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-000i-0290000000-0c2338f41998da54e8c5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0fdx-0890000000-48e88a1c67f0fc25384f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0f6x-0940000000-ce56b132903858bd3b6b | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0006-1930000000-b61e92cac5094920cf32 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0a4i-0590000000-e26e1398541d17b6632e | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-0f7c-0590000000-541488ae806b0dbd97cb | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-a82533f29e9cb01fa7fb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-79bbd4209063f20101f8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-8970000000-5c77f50a4816eecfef04 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-5a624d4584e17376f63c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-31d6bb00202f2493ec8d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9070000000-364b9c313a672f653207 | 2016-08-03 | View Spectrum |
|
---|
NMR | |
---|
External Links |
---|
ChemSpider ID | 2908 |
---|
ChEMBL ID | CHEMBL12 |
---|
KEGG Compound ID | C06948 |
---|
Pubchem Compound ID | 3016 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 4494 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | DB00829 |
---|
HMDB ID | HMDB14967 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | DIAZEPAM |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | DZP |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Diazepam |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
---|
Amnesigenic | 52209 | An agent that induces amnesia, blocking memory formation. Its biological role involves modulating neurotransmitters, and it has therapeutic applications in anesthesia and psychiatry. Key medical uses include reducing recall of traumatic events, managing anxiety disorders, and facilitating pain-free medical procedures. | DUKE | Anesthetic | | A drug that induces a reversible loss of sensation, used to prevent pain and discomfort during medical procedures, surgeries, and diagnostic tests, promoting patient comfort and facilitating treatment. | DUKE | Anti-alcoholic | 52217 | An agent that reduces alcohol cravings and withdrawal symptoms, commonly used in managing alcohol dependence and addiction, aiding in the treatment of alcohol use disorder by blocking the rewarding aspects of alcohol consumption. | DUKE | Anti-anorectic | 50780 | An agent that stimulates appetite, used to treat conditions like cachexia and anorexia nervosa, promoting weight gain and improving nutritional status in patients with chronic diseases or eating disorders. | DUKE | Anti convulsant | 52217 | An agent that reduces or prevents seizures, commonly used in managing epilepsy, neuropathic pain, and mood disorders, by stabilizing abnormal electrical activity in the brain. | DUKE | Anti epileptic | 52217 | An agent that reduces seizure frequency and severity, commonly used in managing epilepsy, seizure disorders, and neuropathic pain. It stabilizes neuronal membranes, modulates neurotransmitter release, and inhibits abnormal electrical activity in the brain, providing therapeutic relief from convulsions and seizures. | DUKE | Anti-myocarditic | 38070 | An agent that prevents or reduces myocarditis, inflammation of the heart muscle, by inhibiting immune responses or modulating inflammatory pathways. Therapeutically, it is used to manage myocarditis, pericarditis, and other cardiac inflammatory conditions, reducing the risk of heart failure and improving cardiac function. | DUKE | Anti-schizophrenic | 52217 | An agent that reduces psychotic symptoms, commonly used in managing schizophrenia and other psychotic disorders, by modulating dopamine and serotonin levels in the brain, thereby alleviating hallucinations, delusions, and disorganized thinking. | DUKE | Anti tetanic | 33282 | An agent that prevents or treats tetanus infections, playing a biological role in neutralizing tetanus toxin. Therapeutically, it is used to provide immunity against tetanus, with key medical applications including wound management, prophylaxis, and treatment of tetanus infections. | DUKE | Anti-torticollic | 52217 | An agent that relieves torticollis symptoms, a condition characterized by neck muscle spasms. It reduces muscle contractions, alleviating pain and improving range of motion, commonly used in managing cervical dystonia and spasmodic torticollis. | DUKE | Anxiolytic | 35474 | An agent that reduces anxiety symptoms, commonly used in managing anxiety disorders, such as generalized anxiety disorder and panic disorder, by modulating neurotransmitters like GABA, promoting relaxation and calming effects. | DUKE | Myorelaxant | | An agent that reduces muscle contractility by blocking nerve impulses or decreasing motor end plate excitability, used therapeutically to relieve muscle spasms, tension, and pain, commonly in managing musculoskeletal disorders, anxiety, and insomnia. | DUKE | Sedative | 35717 | An agent that calms nervous activity, reducing anxiety and inducing relaxation. Its biological role is to slow down brain function, promoting sleep and relieving stress. Therapeutically, sedatives are used to manage insomnia, anxiety disorders, and seizures, as well as to prepare patients for medical procedures. | DUKE |
|
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|