1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile (CHEM004538)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:49:33 UTC
Update Date2016-10-28 10:02:56 UTC
Accession NumberCHEM004538
Identification
Common Name1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile
ClassSmall Molecule
DescriptionAn organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • Cosmetic Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Dibromo-2,4-dicyanobutaneChEBI
1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrileChEBI
2-Bromo-2-(bromomethyl)glutaronitrileChEBI
2-Bromo-2-bromomethylglutaronitrileChEBI
BromothalonilChEBI
MDGNChEBI
Methyldibromo glutaronitrileChEBI
MethyldibromoglutaronitrileChEBI
Euxyl K 400MeSH
Tektamer-38MeSH
Merquat 2200MeSH
Tektamer 38MeSH
Chemical FormulaC6H6Br2N2
Average Molecular Mass265.936 g/mol
Monoisotopic Mass263.890 g/mol
CAS Registry Number35691-65-7
IUPAC Name2-bromo-2-(bromomethyl)pentanedinitrile
Traditional Namemethyldibromo glutaronitrile
SMILESBrCC(Br)(CCC#N)C#N
InChI IdentifierInChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
InChI KeyDHVLDKHFGIVEIP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.081 g/LALOGPS
logP2.14ALOGPS
logP1.76ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.58 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.91 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-373c664702d507e05469Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1090000000-e814bbac5cd19867dd49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3950000000-61dd3dd765e7266e471cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-502e7583c2f865ac57faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-1890000000-94d20ab147bf059ff8a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0560-4930000000-8b8a5be4c2b932472284Spectrum
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 LinkMethyldibromo_glutaronitrile
Chemspider IDNot Available
ChEBI ID62823
PubChem Compound ID61948
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=19321115
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19426617
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19457305
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19470301
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19883218
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20233547
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20940038
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21144344
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=21317857
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21325848
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=21332463
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=21569742
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=21616561
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=29079364