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Showing metabocard for 1-(2-Chloroethyl)aziridine (HMDB0243778)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:00:30 UTC
Update Date2021-09-26 22:51:04 UTC
HMDB IDHMDB0243778
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(2-Chloroethyl)aziridine
Description1-(2-Chloroethyl)aziridine 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 a small amount of articles have been published on 1-(2-Chloroethyl)aziridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-chloroethyl)aziridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Chloroethyl)aziridine 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 HMDB0243778 (1-(2-Chloroethyl)aziridine)


  Mrv1652309102123002D          

  6  6  0  0  0  0            999 V2000
    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
    0.2382    0.8888    0.0000 N   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
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 Cl  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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243778 (1-(2-Chloroethyl)aziridine)

HMDB0243778
     RDKit          3D
1-(2-Chloroethyl)aziridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3290   -0.7763   -0.4927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -0.2578    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.0124   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.4220    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.7784   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.4534    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.7073    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.0225    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -0.8606   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.8633   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.6967    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    0.6849   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.4024    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -0.3921    1.6038 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  6  1  0
  6  4  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0243778 (1-(2-Chloroethyl)aziridine)


  Mrv1652309102123002D          

  6  6  0  0  0  0            999 V2000
    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
    0.2382    0.8888    0.0000 N   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
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 Cl  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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243778

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCN1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8ClN/c5-1-2-6-3-4-6/h1-4H2

> <INCHI_KEY>
YZXPJVLVVIQNPF-UHFFFAOYSA-N

> <FORMULA>
C4H8ClN

> <MOLECULAR_WEIGHT>
105.57

> <EXACT_MASS>
105.034527

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.872084189241734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-chloroethyl)aziridine

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.6831343663333332

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.139683776390722

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
27.3624

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-chloroethyl)aziridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0243778 (1-(2-Chloroethyl)aziridine)

HMDB0243778
     RDKit          3D
1-(2-Chloroethyl)aziridine
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3290   -0.7763   -0.4927 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -0.2578    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    0.0124   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.4220    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.7784   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.4534    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    0.7073    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -1.0225    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -0.8606   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    0.8633   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    1.6967    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    0.6849   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -1.4024    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -0.3921    1.6038 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  6  1  0
  6  4  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
M  END
Download

PDB for HMDB0243778 (1-(2-Chloroethyl)aziridine)

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       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.325   0.325   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       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.778   5.509   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0243778 (1-(2-Chloroethyl)aziridine)

COMPND    HMDB0243778
HETATM    1 CL1  UNL     1       3.329  -0.776  -0.493  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.896  -0.258   0.398  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.706   0.012  -0.517  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.394   0.422   0.300  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.662   0.778  -0.298  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.499  -0.453   0.553  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.088   0.707   0.944  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.567  -1.022   1.122  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.494  -0.861  -1.162  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.934   0.863  -1.202  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.095   1.697   0.132  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.811   0.685  -1.391  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.648  -1.402   0.009  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.904  -0.392   1.604  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4    5    6
CONECT    5    6   11   12
CONECT    6   13   14
END
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SMILES for HMDB0243778 (1-(2-Chloroethyl)aziridine)

ClCCN1CC1
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INCHI for HMDB0243778 (1-(2-Chloroethyl)aziridine)

InChI=1S/C4H8ClN/c5-1-2-6-3-4-6/h1-4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(2-Chloroethyl)aziridineHMDB
N-2-ChloroethylaziridineHMDB
Chemical FormulaC4H8ClN
Average Molecular Weight105.57
Monoisotopic Molecular Weight105.034527
IUPAC Name1-(2-chloroethyl)aziridine
Traditional Name1-(2-chloroethyl)aziridine
CAS Registry NumberNot Available
SMILES
ClCCN1CC1
InChI Identifier
InChI=1S/C4H8ClN/c5-1-2-6-3-4-6/h1-4H2
InChI KeyYZXPJVLVVIQNPF-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
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.28ALOGPS
logP0.68ChemAxon
logS0.52ALOGPS
pKa (Strongest Basic)5.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.36 m³·mol⁻¹ChemAxon
Polarizability10.87 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]+123.69730932474
DeepCCS[M-H]-121.74230932474
DeepCCS[M-2H]-157.41930932474
DeepCCS[M+Na]+131.83630932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+127.032859911
AllCCS[M+Na]+128.232859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-133.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.4737 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.19 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid671.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid321.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid115.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid228.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid413.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)330.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid705.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid175.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid952.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate517.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA356.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water166.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(2-Chloroethyl)aziridineClCCN1CC11182.0Standard polar33892256
1-(2-Chloroethyl)aziridineClCCN1CC1800.2Standard non polar33892256
1-(2-Chloroethyl)aziridineClCCN1CC1803.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Chloroethyl)aziridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-b1a3fd133864b035d7662021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(2-Chloroethyl)aziridine 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-(2-Chloroethyl)aziridine 10V, Positive-QTOFsplash10-00di-9100000000-67b0ee213f00f54540d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Chloroethyl)aziridine 20V, Positive-QTOFsplash10-0229-9100000000-5ba577777d82a8b647912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Chloroethyl)aziridine 40V, Positive-QTOFsplash10-03di-9000000000-b514242cd39a48d4d95d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Chloroethyl)aziridine 10V, Negative-QTOFsplash10-001i-9000000000-02ebe7d9cac1cfbe04a62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Chloroethyl)aziridine 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(2-Chloroethyl)aziridine 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 ID132950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150844
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 ]