Canmetcon
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Database of hazardous chemicals.
Record Information
Version1.0
Creation Date2016-05-19 01:30:43 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003960
Identification
Common NameBenzamide
ClassSmall Molecule
DescriptionBenzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia).
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
BenzenecarboxamideChEBI
Benzoic acid amideChEBI
BenzoylamideChEBI
PHC(=O)NH2ChEBI
PHC(O)NH2ChEBI
PhenylcarboxamideChEBI
PhenylcarboxyamideChEBI
Benzoate amideGenerator
Amid kyseliny benzooveHMDB
Benzamide (acd/name 4.0)HMDB
BenzoateHMDB
Benzoic acidHMDB
Phenyl carboxyamideHMDB
TiganHMDB
Trimethobenzamide hydrochlorideHMDB
Chemical FormulaC7H7NO
Average Molecular Mass121.137 g/mol
Monoisotopic Mass121.053 g/mol
CAS Registry Number55-21-0
IUPAC Namebenzamide
Traditional Namebenzamide
SMILESNC(=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI KeyKXDAEFPNCMNJSK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.77 mg/mLALOGPS
logP0.51ALOGPS
logP0.82ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.14 m3·mol-1ChemAxon
Polarizability12.38 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00fr-3900000000-274cc52f0c0c8accad8cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0fb9-9400000000-53a105851fb3f3bfa447View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0fb9-9000000000-3fd0ac2c3e583778d4f7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-0ab9-2900000000-d10a8514e7c0dedd5758View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0kk9-8900000000-6e34f51843ee9cdd8237View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00di-1900000000-b21069169eafde58c822View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0a6r-8900000000-85f7934fa93d7240804fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-004i-9200000000-e4b0272643ae9f111021View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-004i-9100000000-c34f0e594deb730ca6b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-0fb9-9100000000-76a5adf911f1a97ad45bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-1900000000-c6e30a6a9805ba36fc2aView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a6r-8900000000-d40d6a968a8a706e6500View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-05i0-3900000000-105f114ff019238e0401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b10777bbfb9e15c822c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-4900000000-4401050524c9108d0e36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9600000000-a2aca9e73b19fc5335b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-cb7510152a09599b3704View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-6900000000-4e21f69e91793514c49eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-a5e23c6893e288e53794View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB04461
FooDB IDFDB023373
Phenol Explorer IDNot Available
KNApSAcK IDC00042277
BiGG IDNot Available
BioCyc IDSAM
METLIN IDNot Available
PDB IDUNU
Wikipedia LinkBenzamide
Chemspider ID2241
ChEBI ID28179
PubChem Compound ID2331
Kegg Compound IDC09815
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. http://www.ncbi.nlm.nih.gov/pubmed/?term=20133863
2. Chemnitius JM, Haselmeyer KH, Gonska BD, Kreuzer H, Zech R: Indirect parasympathomimetic activity of metoclopramide: reversible inhibition of cholinesterases from human central nervous system and blood. Pharmacol Res. 1996 Jul-Aug;34(1-2):65-72.
3. Coyle JD, MacKichan JJ, Boudoulas H, Lima JJ: Reversed-phase liquid chromatography method for measurement of procainamide and three metabolites in serum and urine: percent of dose excreted as deethyl metabolites. J Pharm Sci. 1987 May;76(5):402-5.
4. Chiba R, Ogasawara A, Kubo T, Yamazaki H, Umino M, Ishizuka Y: Direct determination of benzamides in serum by column-switching high-performance liquid chromatography. Anal Sci. 2003 May;19(5):785-9.
5. Yamamoto T, Hanioka N, Maeda Y, Imazumi K, Hamada K, Matsuo M, Manda T, Mutoh S: Contribution of tachykinin receptor subtypes to micturition reflex in guinea pigs. Eur J Pharmacol. 2003 Sep 23;477(3):253-9.
6. Gschwend MH, Arnold P, Ring J, Martin W: Selective and sensitive determination of amisulpride in human plasma by liquid chromatography-tandem mass spectrometry with positive electrospray ionisation and multiple reaction monitoring. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Feb 2;831(1-2):132-9. Epub 2005 Dec 28.
7. de Jong AP, Wittebrood AJ, du Chatinier WM, Bron J: Liquid chromatographic analysis of alizapride and metoclopramide in human plasma and urine using solid-phase extraction. J Chromatogr. 1987 Aug 7;419:233-42.
8. Jitsufuchi N, Kudo K, Tokunaga H, Imamura T: Selective determination of sultopride in human plasma using high-performance liquid chromatography with ultraviolet detection and particle beam mass spectrometry. J Chromatogr B Biomed Sci Appl. 1997 Mar 7;690(1-2):153-9.
9. Delarue C, Contesse V, Lefebvre H, Lenglet S, Grumolato L, Kuhn JM, Vaudry H: Pharmacological profile of serotonergic receptors in the adrenal gland. Endocr Res. 1998 Aug-Nov;24(3-4):687-94.