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 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 Number439-14-5
Structure
Thumb
Synonyms
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 RuleNoChemAxon
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
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a59-2490000000-41352db33c43d0b968762014-09-20View Spectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-000i-0090000000-413ec5151b3a9fd41c47Spectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-0a4i-3690000000-3c601fed832ff090653aSpectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-0a59-1290000000-da27f63bddb3263e0063Spectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-000i-0090000000-413ec5151b3a9fd41c47Spectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-0a4i-3690000000-3c601fed832ff090653aSpectrum
GC-MSLappaurin, non-derivatized, GC-MS Spectrumsplash10-0a59-1290000000-da27f63bddb3263e0063Spectrum
Predicted GC-MSLappaurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05r0-1290000000-3f7c85c012a85c7146deSpectrum
Predicted GC-MSLappaurin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0090000000-bece36773a183e23bfff2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-0490000000-fbdfb84836374f27ffc72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0950000000-75d9ab376c968b83f2552017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0940000000-c585bcb21e1b3008adc12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0590000000-2c33d4fd40c36c20a4a62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-695f91d3d5f2e1902be32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-15d8ced2d42d3e292bb12017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0290000000-dfdaecb8b27bc1ad2c9e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fdx-0890000000-b77eb07ad61e288eeb192017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0940000000-fb79dac6c46f730fb4652017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-1930000000-a6412a876983038340342017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-31830c983339c0e0d9182017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0090000000-1028986b8e3b82b4bf962017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-000i-0290000000-0c2338f41998da54e8c52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0fdx-0890000000-48e88a1c67f0fc25384f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0f6x-0940000000-ce56b132903858bd3b6b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-1930000000-b61e92cac5094920cf322017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0590000000-e26e1398541d17b6632e2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0f7c-0590000000-541488ae806b0dbd97cb2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-a82533f29e9cb01fa7fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-79bbd4209063f20101f82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8970000000-5c77f50a4816eecfef042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-5a624d4584e17376f63c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-31d6bb00202f2493ec8d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9070000000-364b9c313a672f6532072016-08-03View Spectrum
NMR
TypeDescriptionView
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
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
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).