Record Information
Version1.0
Creation date2010-04-08 22:07:27 UTC
Update date2019-11-26 03:01:29 UTC
Primary IDFDB007103
Secondary Accession Numbers
  • FDB004117
Chemical Information
FooDB NameDiazepam
DescriptionDiazepam, 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 is a moderately basic compound (based on its pKa). Diazepam has been detected, but not quantified in, common wheats and potato. This could make diazepam a potential biomarker for the consumption of these foods. Diazepam is a potentially toxic compound.
CAS Number439-14-5
Structure
Thumb
Synonyms
SynonymSource
7-Chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-oneChEBI
Methyl diazepinoneChEBI
ValiumChEBI
DiastatKegg
MethyldiazepinoneHMDB
ApaurinHMDB
FaustanHMDB
RelaniumHMDB
SeduxenHMDB
DiazemulsHMDB
SibazonHMDB
StesolidHMDB
7-Chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepinebiospider
7-Chloro-1-methyl-5-3H-1,4-benzodiazepin-2(1H)-onebiospider
7-Chloro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-onebiospider
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-onebiospider
7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2(1H)-onebiospider
7-chloro-1,3-dihydro-1-Methyl-5-phenyl-2H-1,4-benzodiazepin-2-oneChEBI
Alboralbiospider
Aliseumbiospider
Aluprambiospider
Amiprolbiospider
An-dingbiospider
Ansilivebiospider
Ansiolinbiospider
Ansiolisinabiospider
Antenexbiospider
Anxicalmbiospider
Anxionilbiospider
Apo-diazepambiospider
Apozepambiospider
Armonilbiospider
Arzepambiospider
Assivalbiospider
Atensinebiospider
Atilenbiospider
Azedipaminbiospider
Baoginbiospider
Bensedinbiospider
Benzopinbiospider
Bestbiospider
Betapambiospider
Bialzepambiospider
Britazepambiospider
Calmavenbiospider
Calmocitenebiospider
Calmodbiospider
Calmposebiospider
Caudelbiospider
Centrazepambiospider
Cercinebiospider
Ceregulartbiospider
Chuansuanbiospider
Desconetbiospider
Deslonegbiospider
Diacepanbiospider
Diaceplexbiospider
Dialagbiospider
Dialarbiospider
Diapambiospider
Diapaxbiospider
Diapinebiospider
Diaquelbiospider
Diatranbiospider
Diazapambiospider
Diazembiospider
Diazepinbiospider
Dipambiospider
Dipazbiospider
Dipezonabiospider
Disopambiospider
Dizacbiospider
Dovalbiospider
Drenianbiospider
Ducenebiospider
Duksenbiospider
Dupinbiospider
Duxenbiospider
Eridanbiospider
Euphorin pbiospider
Eurosanbiospider
Evacalmbiospider
Faustalbiospider
Gewacalmbiospider
Gradualbiospider
Gubexbiospider
Horizonbiospider
Jinpanfanbiospider
Kratiumbiospider
Lamrabiospider
Lembrolbiospider
Leviumbiospider
Loviumbiospider
Mandrobiospider
Mandrozepbiospider
Mentaliumbiospider
Morosanbiospider
Nelliumbiospider
Nerozenbiospider
Nivalenbiospider
Nixtensynbiospider
Notensebiospider
Novazambiospider
Pacitranbiospider
Paraliumbiospider
Parzambiospider
Paxbiospider
Paxatebiospider
Paxelbiospider
Paxumbiospider
Placidox 10biospider
Placidox 2biospider
Placidox 5biospider
Plidanbiospider
Pominbiospider
Propambiospider
Prozepambiospider
Psychopaxbiospider
Q-Pambiospider
Quievitabiospider
Radizepambiospider
Reliverbiospider
Sarometbiospider
Sedapambiospider
Seduksenbiospider
Serenackbiospider
Serenaminbiospider
Serenzinbiospider
Servizepambiospider
Setonilbiospider
Sibazonebiospider
Simasedanbiospider
Sipambiospider
Solisbiospider
Sonaconbiospider
Stesolinbiospider
Tensiumbiospider
Tensopambiospider
Tranimulbiospider
Trankinonbiospider
Tranquiritbiospider
Trazepambiospider
Umbriumbiospider
Unisedilbiospider
Valaxonabiospider
Valeobiospider
Valiquidbiospider
Valitranbiospider
Valreleasebiospider
Valuzepambiospider
Vanconinbiospider
Vatranbiospider
Vazenbiospider
Vazepambiospider
Veliumbiospider
Vivalbiospider
Vivolbiospider
Winiibiospider
Zepaxidbiospider
Zipanbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP2.63ALOGPS
logP3.08ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)2.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity79.81 m³·mol⁻¹ChemAxon
Polarizability29.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H13ClN2O
IUPAC name7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
InChI IdentifierInChI=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 KeyAAOVKJBEBIDNHE-UHFFFAOYSA-N
Isomeric SMILESCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1
Average Molecular Weight284.74
Monoisotopic Molecular Weight284.071640755
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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub Class1,4-benzodiazepines
Direct Parent1,4-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 FrameworkAromatic 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point132 oC
Boiling PointNot Available
Experimental Water Solubility0.05 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP2.82SANGSTER (1994)
Experimental pKa3.4
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0090000000-413ec5151b3a9fd41c47JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3690000000-3c601fed832ff090653aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a59-1290000000-da27f63bddb3263e0063JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-0090000000-413ec5151b3a9fd41c47JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3690000000-3c601fed832ff090653aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a59-1290000000-da27f63bddb3263e0063JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05r0-1290000000-3f7c85c012a85c7146deJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0090000000-bece36773a183e23bfffJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0490000000-fbdfb84836374f27ffc7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0950000000-75d9ab376c968b83f255JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0940000000-c585bcb21e1b3008adc1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0590000000-2c33d4fd40c36c20a4a6JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-695f91d3d5f2e1902be3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-15d8ced2d42d3e292bb1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0290000000-dfdaecb8b27bc1ad2c9eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fdx-0890000000-b77eb07ad61e288eeb19JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0940000000-fb79dac6c46f730fb465JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-1930000000-a6412a87698303834034JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-31830c983339c0e0d918JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-1028986b8e3b82b4bf96JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0290000000-0c2338f41998da54e8c5JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fdx-0890000000-48e88a1c67f0fc25384fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0f6x-0940000000-ce56b132903858bd3b6bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-1930000000-b61e92cac5094920cf32JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0590000000-e26e1398541d17b6632eJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0f7c-0590000000-541488ae806b0dbd97cbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-a82533f29e9cb01fa7fbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-79bbd4209063f20101f8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8970000000-5c77f50a4816eecfef04JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-5a624d4584e17376f63cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-31d6bb00202f2493ec8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9070000000-364b9c313a672f653207JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a59-2490000000-41352db33c43d0b96876JSpectraViewer | MoNA
ChemSpider ID2908
ChEMBL IDCHEMBL12
KEGG Compound IDC06948
Pubchem Compound ID3016
Pubchem Substance IDNot Available
ChEBI ID4494
Phenol-Explorer IDNot Available
DrugBank IDDB00829
HMDB IDHMDB14967
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDIAZEPAM
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDDZP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDiazepam
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
amnesigenic52209 A role played by the molecular entity or part thereof which causes the development of a pathological process.DUKE
anestheticDUKE
anti alcoholic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti anorectic50780 An agent which regulates the physiologic mechanisms that control the appetite and food intake.DUKE
anti convulsant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti epileptic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti myocarditic38070 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres.DUKE
anti schizophrenic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti tetanic33282 A substance that kills or slows the growth of bacteria.DUKE
anti torticollic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anxiolytic35474 Anxiolytic drugs are agents that alleviate anxiety, tension, and anxiety disorders, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions.DUKE
myorelaxantDUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).