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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:30:07 UTC
Update Date2019-01-11 19:48:47 UTC
HMDB IDHMDB0034616
Secondary Accession Numbers
  • HMDB34616
Metabolite Identification
Common Name2,2-Dibromo-2-cyanoacetamide
Description2,2-Dibromo-2-cyanoacetamide is an antimicrobial agent used in sugar mill
Structure
Data?1547236126
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
2-cyano-2,2-dibromo-AcetamideHMDB
DbnpaHMDB
dibromocyano Acetic acid amideHMDB
DibromocyanoacetamideHMDB
XD-7287l AntimicrobialHMDB
Chemical FormulaC3H2Br2N2O
Average Molecular Weight241.869
Monoisotopic Molecular Weight239.85338799
IUPAC Name2,2-dibromo-2-cyanoacetamide
Traditional Name2,2-dibromo-2-cyanoacetamide
CAS Registry Number10222-01-2
SMILES
NC(=O)C(Br)(Br)C#N
InChI Identifier
InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChI KeyUUIVKBHZENILKB-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as primary carboxylic acid amides. These 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
Ontology
Disposition

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point126 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9730000000-3e9b962794008e79ac66JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-f148161fd0888fa156c2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0190000000-8934a94985cf8264c79aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1980000000-f6e67546e4eb31e298a4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-9d5ec19ff67f0a4910d1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9310000000-e9f71c841a85dd047d74JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-3e3bf475773aabd46e50JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013134
KNApSAcK IDNot Available
Chemspider ID23422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDBNPA
METLIN IDNot Available
PubChem Compound25059
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .