Metabolite Ethylenediamine

Name
Ethylenediamine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 60.0983
Monoisotopic: 60.068748266
Chemical Formula
C2H8N2
InChI Key
PIICEJLVQHRZGT-UHFFFAOYSA-N
InChI
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
IUPAC Name
ethane-1,2-diamine
SMILES
NCCN
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-be1b3bae0b04dd47d3f2
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-7161cac69670b52ad6d8
Mass Spectrum (Electron Ionization)MSsplash10-0udi-9000000000-eea8b0eac54fc00ef1d7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ee898544da419913b2be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ee898544da419913b2be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-a8dd51e1fcbf3413905b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c822e3dc7c3672ff51de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e02fbe1f95b9a7d478a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0a9a444c65bf00f6671d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ee898544da419913b2be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ee898544da419913b2be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-a8dd51e1fcbf3413905b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c822e3dc7c3672ff51de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-e02fbe1f95b9a7d478a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0a9a444c65bf00f6671d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-97.6594177
predicted
DarkChem Lite v0.1.0
[M-H]-97.7689177
predicted
DarkChem Lite v0.1.0
[M-H]-114.54812
predicted
DeepCCS 1.0 (2019)
[M-H]-97.6594177
predicted
DarkChem Lite v0.1.0
[M-H]-97.7689177
predicted
DarkChem Lite v0.1.0
[M-H]-114.54812
predicted
DeepCCS 1.0 (2019)
[M+H]+99.0196177
predicted
DarkChem Lite v0.1.0
[M+H]+98.8225177
predicted
DarkChem Lite v0.1.0
[M+H]+116.44353
predicted
DeepCCS 1.0 (2019)
[M+H]+99.0196177
predicted
DarkChem Lite v0.1.0
[M+H]+98.8225177
predicted
DarkChem Lite v0.1.0
[M+H]+116.44353
predicted
DeepCCS 1.0 (2019)
[M+Na]+98.0200177
predicted
DarkChem Lite v0.1.0
[M+Na]+98.0715177
predicted
DarkChem Lite v0.1.0
[M+Na]+124.433235
predicted
DeepCCS 1.0 (2019)
[M+Na]+98.0200177
predicted
DarkChem Lite v0.1.0
[M+Na]+98.0715177
predicted
DarkChem Lite v0.1.0
[M+Na]+124.433235
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0031225
ChemSpider
13835550
BindingDB
7972
ChEBI
30347
ChEMBL
CHEMBL816
ZINC
ZINC000037253587
PDBe Ligand
EDN
Wikipedia
Ethylenediamine
Predicted Properties
PropertyValueSource
Water Solubility560.0 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity17.87 m3·mol-1Chemaxon
Polarizability7.08 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon