AFCDB: Benzamide (FDB023373)

Record Information

Version

1.0

Creation date

2011-09-21 00:28:55 UTC

Update date

2015-10-09 22:33:08 UTC

Primary ID

FDB023373

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Benzamide

Description

Benzamide, also known as PHC(=o)NH2 or phenylcarboxamide, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Benzamide exists in all living organisms, ranging from bacteria to humans. Benzamide is a bitter tasting compound. Benzamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make benzamide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzamide.

CAS Number

55-21-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	8.77 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.82	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.14 m³·mol⁻¹	ChemAxon
Polarizability	12.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H7NO

IUPAC name

benzamide

InChI Identifier

InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

InChI Key

KXDAEFPNCMNJSK-UHFFFAOYSA-N

Isomeric SMILES

NC(=O)C1=CC=CC=C1

Average Molecular Weight

121.1366

Monoisotopic Molecular Weight

121.052763851

Classification

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzamides (CHEBI:28179 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
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
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0kk9-8900000000-a6264ed866860ca71f94	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0adi-7900000000-c79bab8ceedf3b276ae1	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0fbi-0900000000-e11c600f209e5f1be1fd	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0kk9-8900000000-a6264ed866860ca71f94	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0adi-7900000000-c79bab8ceedf3b276ae1	Spectrum
GC-MS	Benzamide, non-derivatized, GC-MS Spectrum	splash10-0fbi-0900000000-e11c600f209e5f1be1fd	Spectrum
Predicted GC-MS	Benzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0pi0-4900000000-24e0b6bee128508783c3	Spectrum
Predicted GC-MS	Benzamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00fr-3900000000-274cc52f0c0c8accad8c	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0fb9-9400000000-53a105851fb3f3bfa447	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-3fd0ac2c3e583778d4f7	2012-07-25	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0kk9-8900000000-6e34f51843ee9cdd8237	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-1900000000-b21069169eafde58c822	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0a6r-8900000000-85f7934fa93d7240804f	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-004i-9200000000-e4b0272643ae9f111021	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-004i-9100000000-c34f0e594deb730ca6b7	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0fb9-9100000000-76a5adf911f1a97ad45b	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-1900000000-c6e30a6a9805ba36fc2a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a6r-8900000000-d40d6a968a8a706e6500	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9200000000-e4b0272643ae9f111021	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9100000000-c34f0e594deb730ca6b7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0fb9-9100000000-76a5adf911f1a97ad45b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-05i0-3900000000-105f114ff019238e0401	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004l-9200000000-8469324285df124d1be3	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-05i0-3900000000-d11c117a49a854420bb8	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b10777bbfb9e15c822c0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4900000000-4401050524c9108d0e36	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9600000000-a2aca9e73b19fc5335b3	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-cb7510152a09599b3704	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-6900000000-4e21f69e91793514c49e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a5e23c6893e288e53794	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-1900000000-2bb0f9ac1f4add8c0853	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04461

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

UNU

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Benzamide (FDB023373)

Structure for FDB023373 (Benzamide)