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Showing metabocard for Trichloropropene oxide (HMDB0259175)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:39:11 UTC
Update Date2021-09-26 23:16:34 UTC
HMDB IDHMDB0259175
Secondary Accession NumbersNone
Metabolite Identification
Common NameTrichloropropene oxide
Description2-(trichloromethyl)oxirane 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). Based on a literature review very few articles have been published on 2-(trichloromethyl)oxirane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichloropropene oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichloropropene oxide 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 HMDB0259175 (Trichloropropene oxide)


  Mrv1652309112123392D          

  7  7  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   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    2.5388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0259175 (Trichloropropene oxide)

HMDB0259175
     RDKit          3D
Trichloropropene oxide
 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4568   -1.2301    1.1714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.1770    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.1573   -1.1338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.6203    1.0964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.0029   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.1456    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    0.9758   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.6202   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.0392    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.8924   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
M  END
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3D SDF for HMDB0259175 (Trichloropropene oxide)


  Mrv1652309112123392D          

  7  7  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   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    2.5388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259175

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(Cl)C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2

> <INCHI_KEY>
VFEXYZINKMLLAK-UHFFFAOYSA-N

> <FORMULA>
C3H3Cl3O

> <MOLECULAR_WEIGHT>
161.41

> <EXACT_MASS>
159.9249478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
12.260026842522421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trichloromethyl)oxirane

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.5879475856666665

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2099516425304

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
30.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(trichloromethyl)oxirane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0259175 (Trichloropropene oxide)

HMDB0259175
     RDKit          3D
Trichloropropene oxide
 10 10  0  0  0  0  0  0  0  0999 V2000
    1.4568   -1.2301    1.1714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.1770    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.1573   -1.1338 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    1.6203    1.0964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.0029   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.1456    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    0.9758   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.6202   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.0392    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -0.8924   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  5  1  0
  5  8  1  0
  6  9  1  0
  6 10  1  0
M  END
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PDB for HMDB0259175 (Trichloropropene oxide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       0.445   4.739   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       1.985   3.199   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0      -1.095   3.199   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    1                                                       
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0259175 (Trichloropropene oxide)

COMPND    HMDB0259175
HETATM    1 CL1  UNL     1       1.457  -1.230   1.171  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.133   0.177   0.101  1.00  0.00           C  
HETATM    3 CL2  UNL     1       2.440   0.157  -1.134  1.00  0.00          CL  
HETATM    4 CL3  UNL     1       1.192   1.620   1.096  1.00  0.00          CL  
HETATM    5  C2  UNL     1      -0.162  -0.003  -0.635  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.395  -0.146   0.249  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.145   0.976  -0.544  1.00  0.00           O  
HETATM    8  H1  UNL     1      -0.127  -0.620  -1.561  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.252  -0.039   1.353  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.140  -0.892  -0.097  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    7    8
CONECT    6    7    9   10
END
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SMILES for HMDB0259175 (Trichloropropene oxide)

ClC(Cl)(Cl)C1CO1
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INCHI for HMDB0259175 (Trichloropropene oxide)

InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1,1-Trichloropropene-2,3-oxideMeSH
1,2-Epoxy-3,3,3-trichloropropaneMeSH
Oxide, trichloropropaneMeSH
Oxide, trichloropropeneMeSH
Oxide, trichloropropyleneMeSH
TrichloroepoxypropaneMeSH
Trichloropropane oxideMeSH
Trichloropropylene oxideMeSH
Chemical FormulaC3H3Cl3O
Average Molecular Weight161.41
Monoisotopic Molecular Weight159.9249478
IUPAC Name2-(trichloromethyl)oxirane
Traditional Name2-(trichloromethyl)oxirane
CAS Registry NumberNot Available
SMILES
ClC(Cl)(Cl)C1CO1
InChI Identifier
InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2
InChI KeyVFEXYZINKMLLAK-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
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
logP1.98ALOGPS
logP1.59ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.67 m³·mol⁻¹ChemAxon
Polarizability12.26 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]+124.77830932474
DeepCCS[M-H]-122.44930932474
DeepCCS[M-2H]-158.64330932474
DeepCCS[M+Na]+133.17130932474
AllCCS[M+H]+129.132859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.132859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Trichloropropene oxideClC(Cl)(Cl)C1CO11464.5Standard polar33892256
Trichloropropene oxideClC(Cl)(Cl)C1CO1866.2Standard non polar33892256
Trichloropropene oxideClC(Cl)(Cl)C1CO1905.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Trichloropropene oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9600000000-b412a19d4ed5048775022021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Trichloropropene oxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID17303
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]