2,2-Dibromo-3-nitrilopropionamide (CHEM004482)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:46:43 UTC
Update Date2016-11-09 01:09:21 UTC
Accession NumberCHEM004482
Identification
Common Name2,2-Dibromo-3-nitrilopropionamide
ClassSmall Molecule
Description2,2-Dibromo-2-cyanoacetamide is an antimicrobial agent used in sugar mill
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2, 2-dibromo-2-CarbamoylacetonitrileHMDB
2,2-dibromo-2-CarbamoylacetonitrileHMDB
2,2-dibromo-2-cyano-AcetamideHMDB
2,2-dibromo-2-Cyanoacetamide, 9ciHMDB
2,2-dibromo-3-NitrilopropionamideHMDB, MeSH
2-cyano-2,2-dibromo-AcetamideHMDB
DbnpaHMDB
dibromocyano Acetic acid amideHMDB
DibromocyanoacetamideHMDB
XD-7287l AntimicrobialHMDB
2,2-Dibromo-2-cyanoethanimidateGenerator
Chemical FormulaC3H2Br2N2O
Average Molecular Mass241.869 g/mol
Monoisotopic Mass239.853 g/mol
CAS Registry Number10222-01-2
IUPAC Name2,2-dibromo-2-cyanoacetamide
Traditional Name2,2-dibromo-2-cyanoacetamide
SMILESNC(=O)C(Br)(Br)C#N
InChI IdentifierInChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChI KeyUUIVKBHZENILKB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Carbonitrile
  • Nitrile
  • Alkyl bromide
  • Organic oxide
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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 Solubility3.29 g/LALOGPS
logP0.64ALOGPS
logP0.24ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.38 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9730000000-3e9b962794008e79ac66Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f148161fd0888fa156c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0190000000-8934a94985cf8264c79aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1980000000-f6e67546e4eb31e298a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-9d5ec19ff67f0a4910d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9310000000-e9f71c841a85dd047d74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-3e3bf475773aabd46e50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-873360195b7d9e74563fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-52bc951032548146a869Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0910000000-54041c3de35ab2492f63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-4caae72a4f1fdf2c34bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-5090000000-586b117b4a557e03f2d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
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 IDHMDB0034616
FooDB IDFDB013134
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDBNPA
Chemspider ID23422
ChEBI IDNot Available
PubChem Compound ID25059
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.