Showing Compound Diazepam (FDB007103)

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

FDB004117

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 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 Number

439-14-5

Structure

MOL SDF PDB SMILES InChI

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	HMDB
Faustan	HMDB
Relanium	HMDB
Seduxen	HMDB
Diazemuls	HMDB
Sibazon	HMDB
Stesolid	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

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	2.63	ALOGPS
logP	3.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.81 m³·mol⁻¹	ChemAxon
Polarizability	29.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

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

organochlorine compound (CHEBI:49575 )
1,4-benzodiazepinone (CHEBI:49575 )

Ontology

Physiological effect

Health effect:

Health condition:

Coma

Psychiatric disorders:

Confusion

Observation:

Disposition

Source:

Food

Environmental:

Wastewater

Biological:

Plant:

Poaceae

Route of exposure:

Enteral:

Parenteral:

Intramuscular

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Role

Environmental role:

Environmental contaminant

Industrial application:

Drug

Pharmaceutical industry:

Biological role:

Gaba modulator

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

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a59-2490000000-41352db33c43d0b96876	Spectrum
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9800000000-24fa3ff739ff064312ab	Spectrum
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-8900000000-5b42adf83e422cffefb6	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

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0090000000-bece36773a183e23bfff	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0490000000-fbdfb84836374f27ffc7	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0950000000-75d9ab376c968b83f255	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0006-0940000000-c585bcb21e1b3008adc1	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0590000000-2c33d4fd40c36c20a4a6	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0090000000-695f91d3d5f2e1902be3	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0090000000-15d8ced2d42d3e292bb1	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0290000000-dfdaecb8b27bc1ad2c9e	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fdx-0890000000-b77eb07ad61e288eeb19	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-0940000000-fb79dac6c46f730fb465	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-1930000000-a6412a87698303834034	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0090000000-31830c983339c0e0d918	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0090000000-1028986b8e3b82b4bf96	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0290000000-0c2338f41998da54e8c5	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fdx-0890000000-48e88a1c67f0fc25384f	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f6x-0940000000-ce56b132903858bd3b6b	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0006-1930000000-b61e92cac5094920cf32	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0590000000-e26e1398541d17b6632e	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0f7c-0590000000-541488ae806b0dbd97cb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-a82533f29e9cb01fa7fb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-79bbd4209063f20101f8	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8970000000-5c77f50a4816eecfef04	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-5a624d4584e17376f63c	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-31d6bb00202f2493ec8d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9070000000-364b9c313a672f653207	Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

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	A role played by the molecular entity or part thereof which causes the development of a pathological process.	DUKE
anesthetic			DUKE
anti alcoholic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti anorectic	50780	An agent which regulates the physiologic mechanisms that control the appetite and food intake.	DUKE
anti convulsant	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti epileptic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti myocarditic	38070	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 schizophrenic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti tetanic	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti torticollic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anxiolytic	35474	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
myorelaxant			DUKE
sedative	35717	A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.	DUKE