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Showing metabocard for 2,2-dichloro-1,1-ethanediol (HMDB0062193)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:38 UTC
Update Date2023-02-21 17:30:40 UTC
HMDB IDHMDB0062193
Secondary Accession Numbers
  • HMDB62193
Metabolite Identification
Common Name2,2-dichloro-1,1-ethanediol
Description2,2-dichloroethane-1,1-diol 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. 2,2-dichloroethane-1,1-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000640
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062193 (2,2-dichloro-1,1-ethanediol)


  Mrv1652302241702292D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

HMDB0062193
     RDKit          3D
2,2-dichloro-1,1-ethanediol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.8153    1.3630    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.1208   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7700    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.2170   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.0483   -0.8424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.2686    1.6221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.3821    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.2603   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.7125    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.2063   -0.5936 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
  4  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0062193 (2,2-dichloro-1,1-ethanediol)


  Mrv1652302241702292D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   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
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062193

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H

> <INCHI_KEY>
RUUBIFVWPACNLY-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2O2

> <MOLECULAR_WEIGHT>
130.95

> <EXACT_MASS>
129.9588348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
9.957549224896368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroethane-1,1-diol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.45038909666666666

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.435747938170778

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.468448653901179

> <JCHEM_PKA_STRONGEST_BASIC>
-4.649230038680199

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.688599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-1,1-ethanediol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

HMDB0062193
     RDKit          3D
2,2-dichloro-1,1-ethanediol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.8153    1.3630    0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.1208   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.7700    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751   -0.2170   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    1.0483   -0.8424 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.2686    1.6221 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.3821    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.2603   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -1.7125    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.2063   -0.5936 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
  4  5  1  0
  4  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

HEADER    PROTEIN                                 24-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-17         0                                  
HETATM    1  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       2.310  -1.334   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                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

COMPND    HMDB0062193
HETATM    1  O1  UNL     1      -0.815   1.363   0.262  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.598   0.121  -0.368  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.444  -0.770   0.228  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.875  -0.217  -0.133  1.00  0.00           C  
HETATM    5 CL1  UNL     1       1.905   1.048  -0.842  1.00  0.00          CL  
HETATM    6 CL2  UNL     1       1.147  -0.269   1.622  1.00  0.00          CL  
HETATM    7  H1  UNL     1      -0.252   1.382   1.076  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.739   0.260  -1.447  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.148  -1.713   0.196  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.069  -1.206  -0.594  1.00  0.00           H  
CONECT    1    2    7
CONECT    2    3    4    8
CONECT    3    9
CONECT    4    5    6   10
END
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SMILES for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

OC(O)C(Cl)Cl
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INCHI for HMDB0062193 (2,2-dichloro-1,1-ethanediol)

InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC2H4Cl2O2
Average Molecular Weight130.95
Monoisotopic Molecular Weight129.9588348
IUPAC Name2,2-dichloroethane-1,1-diol
Traditional Name2,2-dichloro-1,1-ethanediol
CAS Registry Number16086-14-9
SMILES
OC(O)C(Cl)Cl
InChI Identifier
InChI=1S/C2H4Cl2O2/c3-1(4)2(5)6/h1-2,5-6H
InChI KeyRUUBIFVWPACNLY-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
  • Carbonyl hydrate
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility194 g/lALOGPS
LogP-0.20ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ALOGPS
logP0.45ChemAxon
logS0.17ALOGPS
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.69 m³·mol⁻¹ChemAxon
Polarizability9.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.71130932474
DeepCCS[M-H]-122.67330932474
DeepCCS[M-2H]-158.45130932474
DeepCCS[M+Na]+133.13530932474
AllCCS[M+H]+130.532859911
AllCCS[M+H-H2O]+126.432859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.532859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-139.832859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2-dichloro-1,1-ethanediolOC(O)C(Cl)Cl2061.5Standard polar33892256
2,2-dichloro-1,1-ethanediolOC(O)C(Cl)Cl679.1Standard non polar33892256
2,2-dichloro-1,1-ethanediolOC(O)C(Cl)Cl939.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,2-dichloro-1,1-ethanediol,1TMS,isomer #1C[Si](C)(C)OC(O)C(Cl)Cl1074.4Semi standard non polar33892256
2,2-dichloro-1,1-ethanediol,2TMS,isomer #1C[Si](C)(C)OC(O[Si](C)(C)C)C(Cl)Cl1206.3Semi standard non polar33892256
2,2-dichloro-1,1-ethanediol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(O)C(Cl)Cl1300.9Semi standard non polar33892256
2,2-dichloro-1,1-ethanediol,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C(Cl)Cl1630.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-dichloro-1,1-ethanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9000000000-442582415fdd1a229b462017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-dichloro-1,1-ethanediol GC-MS (2 TMS) - 70eV, Positivesplash10-009f-9200000000-fa4a8b2c98053a858abe2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-dichloro-1,1-ethanediol 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 - 2,2-dichloro-1,1-ethanediol 10V, Positive-QTOFsplash10-01q9-2900000000-9c7399b924063b93173a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 20V, Positive-QTOFsplash10-001i-2900000000-c6ac07614c2af8dd767d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 40V, Positive-QTOFsplash10-01q9-9200000000-d38bc5e6d0be567d3acc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 10V, Negative-QTOFsplash10-004i-1900000000-a16a74df7677111a4d572017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 20V, Negative-QTOFsplash10-01t9-3900000000-44acb6cc16923e95898b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 40V, Negative-QTOFsplash10-0006-9100000000-4acb0b74def1e59b16992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 10V, Positive-QTOFsplash10-001i-0900000000-c602314c1549375c82522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 20V, Positive-QTOFsplash10-001i-0900000000-ff753e87fbc8f389455b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 40V, Positive-QTOFsplash10-001i-9000000000-f2feeb6c83cdc964e00a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 10V, Negative-QTOFsplash10-004i-1900000000-731a530303f5ff0aaad12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-dichloro-1,1-ethanediol 40V, Negative-QTOFsplash10-001i-9300000000-a878df69d5b8c1c23fcf2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
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 IDC14860
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85275
PDB IDNot Available
ChEBI ID34213
Food Biomarker OntologyNot Available
VMH IDM00567
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available