Record Information
Version1.0
Creation Date2016-05-22 03:55:35 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017093
Identification
Common NameFormanilide
ClassSmall Molecule
DescriptionA member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
FormamidobenzeneChEBI
FormylanilineChEBI
N-FormylanilineChEBI
Phenyl formamideChEBI
N-PhenylformamideMeSH
Chemical FormulaC7H7NO
Average Molecular Mass121.137 g/mol
Monoisotopic Mass121.053 g/mol
CAS Registry Number103-70-8
IUPAC NameN-phenylcarboximidic acid
Traditional NameN-phenylcarboximidic acid
SMILESOC=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
InChI KeyDYDNPESBYVVLBO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • N-arylamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.86 g/LALOGPS
logP1.36ALOGPS
logP1.89ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.45ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.19 m³·mol⁻¹ChemAxon
Polarizability12.53 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-9500000000-5f36667bb81621c8d3b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-5cf67af1d9d510acddbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-baed0afa6d1a385e3edbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-5900000000-74912a13fa7be402ae46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9600000000-28bf2a45af994e09889bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-7e157f927488e5318053Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFormanilide
Chemspider IDNot Available
ChEBI ID42416
PubChem Compound ID7671
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11148121
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21582899