Imidocarb dipropionate (CHEM019118)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:50:16 UTC
Update Date2016-11-09 01:15:56 UTC
Accession NumberCHEM019118
Identification
Common NameImidocarb dipropionate
ClassSmall Molecule
DescriptionImidocarb is a urea derivative used in veterinary medicine as an antiprotozoal agent for the treatment of infection with Babesia (babesiosis) and other parasites.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Imidocarb dipropionic acidGenerator
ImizolMeSH
Imidocarb dipropionateMeSH
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidate
bis(propanoate)
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidate; bis(propanoate)Generator
Chemical FormulaC25H32N6O5
Average Molecular Mass496.568 g/mol
Monoisotopic Mass496.243 g/mol
CAS Registry Number55750-06-6
IUPAC NameN,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamimidic acid; bis(propanoic acid)
Traditional Nameimidocarb; bis(propanoic acid)
SMILESCCC(O)=O.CCC(O)=O.OC(NC1=CC=CC(=C1)C1=NCCN1)=NC1=CC=CC(=C1)C1=NCCN1
InChI IdentifierInChI=1S/C19H20N6O.2C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)
InChI KeyAFGQXWSHYUHHNV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Imidolactam
  • 2-imidazoline
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid amidine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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 Solubility0.14 g/LALOGPS
logP2.16ALOGPS
logP1.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-5.3ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.4 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity104.73 m³·mol⁻¹ChemAxon
Polarizability38.09 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-9dea2433567df8073d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-9dea2433567df8073d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-9dea2433567df8073d70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-5fba5eeb21b6fe777c62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-5fba5eeb21b6fe777c62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0000900000-5fba5eeb21b6fe777c62Spectrum
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 IDDBSALT001684
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 LinkImidocarb
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID9983292
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available