Showing metabocard for Benzamide (BMDB0004461)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:09:30 UTC
Update Date2020-06-04 20:13:26 UTC
BMDB IDBMDB0004461
Secondary Accession Numbers
  • BMDB04461
Metabolite Identification
Common NameBenzamide
DescriptionBenzamide, 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. Based on a literature review a significant number of articles have been published on Benzamide.
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Namebenzamide
Traditional Namebenzamide
CAS Registry Number55-21-0
SMILES
NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI KeyKXDAEFPNCMNJSK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzamides
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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point129.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility13500 mg/L at 25 °CNot Available
LogP0.818Not Available
Predicted Properties
PropertyValueSource
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 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.14 m³·mol⁻¹ChemAxon
Polarizability12.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Ruminal FluidDetected and Quantified52.57 +/- 7.46 uMNot SpecifiedNot SpecifiedNormal
    • Fozia Saleem, Sou...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Ruminal FluidDetected and Quantified45.92 +/- 17.19 uMNot SpecifiedNot SpecifiedRumen acidosis
    • Fozia Saleem, Sou...
 details
HMDB IDHMDB0004461
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023373
KNApSAcK IDC00042277
Chemspider ID2241
KEGG Compound IDC09815
BioCyc IDSAM
BiGG IDNot Available
Wikipedia LinkBenzamide
METLIN IDNot Available
PubChem Compound2331
PDB IDUNU
ChEBI ID28179
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available