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Showing metabocard for 1,1,2-Trichloroethanol (HMDB0244042)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:24 UTC
Update Date2021-09-26 22:51:30 UTC
HMDB IDHMDB0244042
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,2-Trichloroethanol
Description1,1,2-Trichloroethanol belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. Based on a literature review very few articles have been published on 1,1,2-Trichloroethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,2-trichloroethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,2-Trichloroethanol 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 HMDB0244042 (1,1,2-Trichloroethanol)


  Mrv1652309102123142D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for HMDB0244042 (1,1,2-Trichloroethanol)

HMDB0244042
     RDKit          3D
1,1,2-Trichloroethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4690    0.5400   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -0.2779    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.7020    1.7575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -1.7579   -0.9316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.4333   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.6268    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.3422    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.7494   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.2997    0.4732 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
  1  7  1  0
  5  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0244042 (1,1,2-Trichloroethanol)


  Mrv1652309102123142D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244042

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(Cl)(Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3O/c3-1-2(4,5)6/h6H,1H2

> <INCHI_KEY>
HYCHPIPDVAXCCJ-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl3O

> <MOLECULAR_WEIGHT>
149.4

> <EXACT_MASS>
147.9249478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
11.17373978251129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2-trichloroethan-1-ol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.407424664

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.549695733129955

> <JCHEM_PKA_STRONGEST_BASIC>
-5.182763086328957

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.8393

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2-trichloroethanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244042 (1,1,2-Trichloroethanol)

HMDB0244042
     RDKit          3D
1,1,2-Trichloroethanol
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4690    0.5400   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -0.2779    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.7020    1.7575 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -1.7579   -0.9316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.4333   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -0.6268    0.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.3422    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.7494   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.2997    0.4732 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
  1  7  1  0
  5  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0244042 (1,1,2-Trichloroethanol)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    4 Cl   UNK     0       3.644  -0.564   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.976  -2.104   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244042 (1,1,2-Trichloroethanol)

COMPND    HMDB0244042
HETATM    1  O1  UNL     1      -1.469   0.540  -0.285  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.401  -0.278   0.032  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -0.476  -0.702   1.758  1.00  0.00          CL  
HETATM    4 CL2  UNL     1      -0.542  -1.758  -0.932  1.00  0.00          CL  
HETATM    5  C2  UNL     1       0.905   0.433  -0.217  1.00  0.00           C  
HETATM    6 CL3  UNL     1       2.269  -0.627   0.194  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -2.266   0.342   0.242  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.030   0.749  -1.265  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.952   1.300   0.473  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    4    5
CONECT    5    6    8    9
END
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SMILES for HMDB0244042 (1,1,2-Trichloroethanol)

OC(Cl)(Cl)CCl
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INCHI for HMDB0244042 (1,1,2-Trichloroethanol)

InChI=1S/C2H3Cl3O/c3-1-2(4,5)6/h6H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H3Cl3O
Average Molecular Weight149.4
Monoisotopic Molecular Weight147.9249478
IUPAC Name1,1,2-trichloroethan-1-ol
Traditional Name1,1,2-trichloroethanol
CAS Registry NumberNot Available
SMILES
OC(Cl)(Cl)CCl
InChI Identifier
InChI=1S/C2H3Cl3O/c3-1-2(4,5)6/h6H,1H2
InChI KeyHYCHPIPDVAXCCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassChlorohydrins
Direct ParentChlorohydrins
Alternative Parents
Substituents
  • Chlorohydrin
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.25ALOGPS
logP1.41ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.84 m³·mol⁻¹ChemAxon
Polarizability11.17 ųChemAxon
Number of Rings0ChemAxon
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]+123.85630932474
DeepCCS[M-H]-121.88530932474
DeepCCS[M-2H]-157.4130932474
DeepCCS[M+Na]+132.02830932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-146.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1,2-TrichloroethanolOC(Cl)(Cl)CCl1579.0Standard polar33892256
1,1,2-TrichloroethanolOC(Cl)(Cl)CCl781.4Standard non polar33892256
1,1,2-TrichloroethanolOC(Cl)(Cl)CCl881.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9600000000-1e4d897a3f70c7835bcb2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1,2-Trichloroethanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 10V, Positive-QTOFsplash10-0002-0900000000-d00629eddb575bea04722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 20V, Positive-QTOFsplash10-0002-0900000000-d00629eddb575bea04722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 40V, Positive-QTOFsplash10-01po-4900000000-34aca4c9ea324e7ba24a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 10V, Negative-QTOFsplash10-0002-0900000000-70bceba027b85b30fb442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 20V, Negative-QTOFsplash10-001j-9400000000-26540e9591647da1fc542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1,2-Trichloroethanol 40V, Negative-QTOFsplash10-0002-3900000000-9392a9e7c698883ae1a32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID11636294
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14671512
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 ]