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Showing metabocard for TCE epoxide (HMDB0062533)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 03:11:40 UTC
Update Date2023-02-21 17:30:58 UTC
HMDB IDHMDB0062533
Secondary Accession Numbers
  • HMDB62533
Metabolite Identification
Common NameTCE epoxide
Descriptiontrichloroepoxyethane, also known as tce epoxide, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). trichloroepoxyethane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000658
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062533 (TCE epoxide)


  Mrv1652303231704112D          

  6  6  0  0  0  0            999 V2000
    1.3651   -0.2382    0.0000 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    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
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0062533 (TCE epoxide)

HMDB0062533
     RDKit          3D
TCE epoxide
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8592    0.9617   -0.5111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.1273    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.3695    1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.0332   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.3991   -1.1252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.4827   -0.2342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.1536    0.4426 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
  4  6  1  0
  4  2  1  0
  2  7  1  0
M  END
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3D SDF for HMDB0062533 (TCE epoxide)


  Mrv1652303231704112D          

  6  6  0  0  0  0            999 V2000
    1.3651   -0.2382    0.0000 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    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
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062533

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1OC1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H

> <INCHI_KEY>
CMMXCVYESRODNH-UHFFFAOYSA-N

> <FORMULA>
C2HCl3O

> <MOLECULAR_WEIGHT>
147.38

> <EXACT_MASS>
145.9092978

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
10.48799324334764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,3-trichlorooxirane

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.0440704690000002

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.550134320154422

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
25.8457

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tce epoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0062533 (TCE epoxide)

HMDB0062533
     RDKit          3D
TCE epoxide
  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8592    0.9617   -0.5111 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.1273    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    0.3695    1.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.0332   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1457    1.3991   -1.1252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.4827   -0.2342 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.1536    0.4426 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
  4  6  1  0
  4  2  1  0
  2  7  1  0
M  END
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PDB for HMDB0062533 (TCE epoxide)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1 Cl   UNK     0       2.548  -0.445   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -0.439   2.921   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       1.328   2.921   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    4                                                       
CONECT    4    3    2    5    6                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0062533 (TCE epoxide)

COMPND    HMDB0062533
HETATM    1 CL1  UNL     1       1.859   0.962  -0.511  1.00  0.00          CL  
HETATM    2  C1  UNL     1       0.730  -0.127   0.298  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.208   0.370   1.183  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.732   0.033  -0.053  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -1.146   1.399  -1.125  1.00  0.00          CL  
HETATM    6 CL3  UNL     1      -1.627  -1.483  -0.234  1.00  0.00          CL  
HETATM    7  H1  UNL     1       1.123  -1.154   0.443  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    7
CONECT    3    4
CONECT    4    5    6
END
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SMILES for HMDB0062533 (TCE epoxide)

ClC1OC1(Cl)Cl
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INCHI for HMDB0062533 (TCE epoxide)

InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1,2-TrichloroepoxyethaneChEBI
Epoxy-1,1,2-trichloroethaneChEBI
TCE epoxideChEBI
Trichloro-oxiraneChEBI
Trichloroethylene epoxideChEBI
TrichloroepoxyethaneKEGG
Trichloroethylene oxideHMDB
Chemical FormulaC2HCl3O
Average Molecular Weight147.38
Monoisotopic Molecular Weight145.9092978
IUPAC Name2,2,3-trichlorooxirane
Traditional Nametce epoxide
CAS Registry Number16967-79-6
SMILES
ClC1OC1(Cl)Cl
InChI Identifier
InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H
InChI KeyCMMXCVYESRODNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Oxirane
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.96 g/lALOGPS
LogP1.88ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.88ALOGPS
logP2.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.85 m³·mol⁻¹ChemAxon
Polarizability10.49 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]+126.87730932474
DeepCCS[M-H]-124.47430932474
DeepCCS[M-2H]-160.67230932474
DeepCCS[M+Na]+135.36430932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.732859911
AllCCS[M+Na]+132.932859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-133.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TCE epoxideClC1OC1(Cl)Cl1156.6Standard polar33892256
TCE epoxideClC1OC1(Cl)Cl685.5Standard non polar33892256
TCE epoxideClC1OC1(Cl)Cl812.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - TCE epoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-9700000000-6b31783dd8a15b09fced2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - TCE epoxide 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 - TCE epoxide 10V, Positive-QTOFsplash10-002b-0900000000-7e271f09bcd3a52106e32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 20V, Positive-QTOFsplash10-0002-0900000000-3201e6778d11a6ce9bcd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 40V, Positive-QTOFsplash10-004i-1900000000-914856333bb4d810553b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 10V, Negative-QTOFsplash10-0006-1900000000-036170cf9b2b4ef1589c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 20V, Negative-QTOFsplash10-0006-0900000000-907608836af68da9c55c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 40V, Negative-QTOFsplash10-001i-9100000000-43c2aa2979a4c5d0b7fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 10V, Positive-QTOFsplash10-0002-0900000000-c4b5128a4efa43661c4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 20V, Positive-QTOFsplash10-0002-0900000000-c4b5128a4efa43661c4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 40V, Positive-QTOFsplash10-03di-0900000000-8597813ad5b3699be2c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 10V, Negative-QTOFsplash10-0006-0900000000-d4bde8a3caef791b6e8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 20V, Negative-QTOFsplash10-0006-0900000000-d4bde8a3caef791b6e8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TCE epoxide 40V, Negative-QTOFsplash10-001l-9500000000-4afe1850e10b583065132021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDC11148
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28167
PDB IDNot Available
ChEBI ID28888
Food Biomarker OntologyNot Available
VMH IDM02954
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available