Showing Compound Card for Ethylenediamine (CDB000603)

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Record Information
Version1.0
Created at2020-03-19 00:46:07 UTC
Updated at2020-11-18 16:35:19 UTC
CannabisDB IDCDB000603
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEthylenediamine
DescriptionEthylenediamine also known as EDDI or 1,2-diaminoethane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. Ethylenediamine is an organic compound with the formula C2H4(NH2)2. It is a colorless liquid with an ammonia-like odor is a strongly basic amine. It is a widely used building block in chemical synthesis, with approximately 700,000 tonnes produced in 2017. Ethylenediamine readily reacts with moisture in humid air to produce a corrosive, toxic and irritating mist, to which even short exposures can cause serious damage to health. Ethylenediamine is produced industrially by treating 1,2-dichloroethane with ammonia under pressure at 180 °C in an aqueous medium ( Ref:DOI ). It is used as a precursor to chelation agents, drugs, and agrochemicals. Ethylenediamine, because it contains two amine groups, is a widely used precursor to various polymers. It has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
EDDIKegg
EthylenediamineMeSH
Ethylenediamine dihydrogen iodideMeSH
Ethylenediamine sulfateMeSH
Ethylenediamine, 3H-labeled CPDMeSH
Ethyl diamineMeSH
Ethane-1,2-diamineMeSH
Ethylenediamine dihydrobromideMeSH
1,2-DiaminoethaneMeSH
Ethylenediamine (1:1) sulfiteMeSH
Ethylenediamine conjugate acidMeSH
1,2-EthanediamineMeSH
EdamineMeSH
Ethylenediamine (1:1) sulfateMeSH
Ethylenediamine hydrochlorideMeSH
Ethylenediamine monohydrochlorideMeSH
Ethylenediamine dihydrochlorideMeSH
Ethylenediamine phosphateMeSH
Ethylenediamine dinitrateMeSH
Chemical FormulaC2H10I2N2
Average Molecular Weight315.93
Monoisotopic Molecular Weight315.8933
IUPAC Nameethane-1,2-diamine dihydroiodide
Traditional Nameethylenediamine dihydroiodide
CAS Registry Number8023-01-6
SMILES
I.I.NCCN
InChI Identifier
InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H
InChI KeyIWNWLPUNKAYUAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Role

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point8 °CWikipedia
Boiling Point116 °CWikipedia
Water SolubilityNot AvailableNot Available
logP0.0Wikipedia
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.97ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.87 m³·mol⁻¹ChemAxon
Polarizability7.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthylenediamine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylenediamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylenediamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylenediamine, 3 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthylenediamine, 4 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-cc4025e03ae8623524c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-cc4025e03ae8623524c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0009000000-cc4025e03ae8623524c12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-120fc635d162edd03ad42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-120fc635d162edd03ad42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0009000000-120fc635d162edd03ad42016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18382
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21921
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]