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Showing metabocard for 1-Ethylaziridine (HMDB0243874)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:43 UTC
Update Date2021-09-26 22:51:12 UTC
HMDB IDHMDB0243874
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Ethylaziridine
Description1-Ethylaziridine, also known as ethylethyleneimine, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on 1-Ethylaziridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethylaziridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethylaziridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243874 (1-Ethylaziridine)


  Mrv1652309102123052D          

  5  5  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243874 (1-Ethylaziridine)

HMDB0243874
     RDKit          3D
1-Ethylaziridine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.8436    0.1297    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.2929   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3280   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.5932   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.6101    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.7699    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.6803   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    0.8001    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.2489   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.4629   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.2651    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4165   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.6462    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.5853    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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3D SDF for HMDB0243874 (1-Ethylaziridine)


  Mrv1652309102123052D          

  5  5  0  0  0  0            999 V2000
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243874

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3

> <INCHI_KEY>
UJGVUACWGCQEAO-UHFFFAOYSA-N

> <FORMULA>
C4H9N

> <MOLECULAR_WEIGHT>
71.123

> <EXACT_MASS>
71.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.761012451984381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethylaziridine

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.3754524769999995

> <ALOGPS_LOGS>
1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.948464750514748

> <JCHEM_POLAR_SURFACE_AREA>
3.01

> <JCHEM_REFRACTIVITY>
22.767699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethylaziridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243874 (1-Ethylaziridine)

HMDB0243874
     RDKit          3D
1-Ethylaziridine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -1.8436    0.1297    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -0.2929   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3280   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.5932   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.6101    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.7699    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.6803   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    0.8001    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.2489   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    0.4629   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.2651    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.4165   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.6462    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.5853    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  3  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
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PDB for HMDB0243874 (1-Ethylaziridine)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.445   1.659   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0   10    0
END
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3D PDB for HMDB0243874 (1-Ethylaziridine)

COMPND    HMDB0243874
HETATM    1  C1  UNL     1      -1.844   0.130   0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.756  -0.293  -0.693  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.428  -0.328  -0.079  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.738  -0.593  -0.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.220   0.610   0.570  1.00  0.00           C  
HETATM    6  H1  UNL     1      -2.189  -0.770   0.854  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.654   0.680  -0.189  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.369   0.800   1.071  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.092  -1.249  -1.136  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.801   0.463  -1.519  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.357  -1.265   0.458  1.00  0.00           H  
HETATM   12  H7  UNL     1       2.274  -0.417  -1.168  1.00  0.00           H  
HETATM   13  H8  UNL     1       1.233   0.646   1.660  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.456   1.585   0.070  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5
CONECT    4    5   11   12
CONECT    5   13   14
END
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SMILES for HMDB0243874 (1-Ethylaziridine)

CCN1CC1
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INCHI for HMDB0243874 (1-Ethylaziridine)

InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
EthylethyleneimineHMDB
Chemical FormulaC4H9N
Average Molecular Weight71.123
Monoisotopic Molecular Weight71.073499294
IUPAC Name1-ethylaziridine
Traditional Name1-ethylaziridine
CAS Registry NumberNot Available
SMILES
CCN1CC1
InChI Identifier
InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3
InChI KeyUJGVUACWGCQEAO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Aziridine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.33ALOGPS
logP0.38ChemAxon
logS1.01ALOGPS
pKa (Strongest Basic)6.95ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.01 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.77 m³·mol⁻¹ChemAxon
Polarizability8.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.53330932474
DeepCCS[M-H]-119.63730932474
DeepCCS[M-2H]-155.34930932474
DeepCCS[M+Na]+129.75630932474
AllCCS[M+H]+114.932859911
AllCCS[M+H-H2O]+109.932859911
AllCCS[M+NH4]+119.632859911
AllCCS[M+Na]+121.032859911
AllCCS[M-H]-122.432859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-132.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-EthylaziridineCCN1CC1714.2Standard polar33892256
1-EthylaziridineCCN1CC1548.5Standard non polar33892256
1-EthylaziridineCCN1CC1534.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethylaziridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-cfca05bc992e15e9493d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethylaziridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 10V, Positive-QTOFsplash10-00di-9000000000-c286143495e50fa10a8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 20V, Positive-QTOFsplash10-00dl-9000000000-1cdb8c92b6eb4a266a4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 40V, Positive-QTOFsplash10-00di-9000000000-0c52115aac3f865a99252021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 10V, Negative-QTOFsplash10-00di-9000000000-9e61e5df9be0a30ef5702021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 20V, Negative-QTOFsplash10-00xu-9000000000-bdfac8f6e7607a1927632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethylaziridine 40V, Negative-QTOFsplash10-0006-9000000000-ba0c9af37e0e27b0d0412021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID132981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150876
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]