Showing Compound Card for Naled (CDB006316)

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Record Information
Version1.0
Created at2020-07-28 20:26:58 UTC
Updated at2020-12-07 19:12:23 UTC
CannabisDB IDCDB006316
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameNaled
Description(±)-Naled, also known as dibrom or bromex, belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains. Based on a literature review very few articles have been published on (±)-Naled.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
BromexChEBI
DibromChEBI
Dimethyl-1,2-dibromo-2,2-dichloroethyl phosphateChEBI
O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphateChEBI
O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphateChEBI
Ortho-dibromChEBI
Phosphoric acid, 1,2-dibromo-2,2-dichloroethyl dimethyl esterChEBI
Dimethyl-1,2-dibromo-2,2-dichloroethyl phosphoric acidGenerator
O,O-Dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphoric acidGenerator
O-(1,2-Dibromo-2,2-dichloroethyl)-O,O-dimethyl phosphoric acidGenerator
Phosphate, 1,2-dibromo-2,2-dichloroethyl dimethyl esterGenerator
Chemical FormulaC4H7Br2Cl2O4P
Average Molecular Weight380.784
Monoisotopic Molecular Weight377.782575932
IUPAC Name1,2-dibromo-2,2-dichloroethyl dimethyl phosphate
Traditional Namenaled
CAS Registry NumberNot Available
SMILES
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
InChI Identifier
InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3
InChI KeyBUYMVQAILCEWRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organobromide
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Alkyl bromide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.43ALOGPS
logP2.65ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.25 m³·mol⁻¹ChemAxon
Polarizability23.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-052b-6900000000-0d02b355b355580d8dac2014-09-20View Spectrum
Predicted GC-MSNaled, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-3972000000-70a3d327896ccdec62c8Spectrum
Predicted GC-MSNaled, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSNaled, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-7b612c1eb170bb3e820e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-0be904582f44ade40cc42016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bg-1069000000-1b3ed8bc78e87345df772016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-edaae4de24ac4d6d53682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029000000-5bab263e3b58ef88b2a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0297-3079000000-b30ef3e0098348f976222016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-af219a700f16e9b8db7d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-b5901d768035af68d1df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-b92fa398275a419f38c12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-892e28635db4ed3b63ca2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0109000000-7bc154523ff813cf6ce72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-1988000000-c397394fb88a80eec2322021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031806
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008480
KNApSAcK IDNot Available
Chemspider ID4267
KEGG Compound IDC18749
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNaled
METLIN IDNot Available
PubChem Compound4420
PDB IDNot Available
ChEBI ID38729
References
General ReferencesNot Available