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Showing metabocard for Dioxane (HMDB0244216)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:23:32 UTC
Update Date2021-09-26 22:51:49 UTC
HMDB IDHMDB0244216
Secondary Accession NumbersNone
Metabolite Identification
Common NameDioxane
Description1,4-Dioxane, also known as dioxan-1,4 or p-dioxane, belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 1,4-Dioxane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 1,4-Dioxane is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a small amount of articles have been published on 1,4-Dioxane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dioxane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dioxane 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 HMDB0244216 (Dioxane)


  Mrv0541 02231216512D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244216 (Dioxane)

HMDB0244216
     RDKit          3D
Dioxane
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3198   -0.0924   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    1.2560   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.0616    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    0.0531    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.2274   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.8981   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.4989    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.0272   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.7087   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.9254    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.0778    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.4144   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.9519   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.6454    0.8391 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

3D SDF for HMDB0244216 (Dioxane)


  Mrv0541 02231216512D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244216

> <DATABASE_NAME>
hmdb

> <SMILES>
C1COCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.97302947930751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.09395101666666672

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853762716619993

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
22.087

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244216 (Dioxane)

HMDB0244216
     RDKit          3D
Dioxane
 14 14  0  0  0  0  0  0  0  0999 V2000
    1.3198   -0.0924   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    1.2560   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.0616    0.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    0.0531    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.2274   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434   -0.8981   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.4989    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.0272   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.7087   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.9254    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.0778    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988    0.4144   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.9519   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.6454    0.8391 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  1  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
M  END
Download

PDB for HMDB0244216 (Dioxane)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0244216 (Dioxane)

COMPND    HMDB0244216
HETATM    1  C1  UNL     1       1.320  -0.092  -0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.626   1.256  -0.056  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.509   1.062   0.701  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.331   0.053   0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.599  -1.227  -0.059  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.443  -0.898  -0.944  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.380  -0.499   0.860  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.293  -0.027  -0.681  1.00  0.00           H  
HETATM    9  H3  UNL     1       0.425   1.709  -1.054  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.305   1.925   0.525  1.00  0.00           H  
HETATM   11  H5  UNL     1      -2.141  -0.078   0.989  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.799   0.414  -0.701  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.299  -1.952  -0.475  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.114  -1.645   0.839  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5   11   12
CONECT    5    6   13   14
END
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SMILES for HMDB0244216 (Dioxane)

C1COCCO1
Download

INCHI for HMDB0244216 (Dioxane)

InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-DIETHYLENE dioxideChEBI
1,4-DioxacyclohexaneChEBI
1,4-DioxanChEBI
Di(ethylene oxide)ChEBI
Dioxan-1,4ChEBI
Dioxane-1,4ChEBI
Glycol ethylene etherChEBI
p-DioxaneChEBI
Tetrahydro-1,4-dioxinChEBI
Tetrahydro-p-dioxinChEBI
Tetrahydro-para-dioxinChEBI
DioxaneMeSH
Diethylene etherMeSH
DioxanMeSH
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Name1,4-dioxane
Traditional Namedioxane
CAS Registry NumberNot Available
SMILES
C1COCCO1
InChI Identifier
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChI KeyRYHBNJHYFVUHQT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxanes
Sub Class1,4-dioxanes
Direct Parent1,4-dioxanes
Alternative Parents
Substituents
  • Para-dioxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP-0.23ALOGPS
logP-0.094ChemAxon
logS0.51ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity22.09 m³·mol⁻¹ChemAxon
Polarizability8.97 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]+127.91330932474
DeepCCS[M-H]-125.41930932474
DeepCCS[M-2H]-161.730932474
DeepCCS[M+Na]+136.20430932474
AllCCS[M+H]+117.632859911
AllCCS[M+H-H2O]+112.432859911
AllCCS[M+NH4]+122.532859911
AllCCS[M+Na]+123.932859911
AllCCS[M-H]-119.432859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-127.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DioxaneC1COCCO11108.8Standard polar33892256
DioxaneC1COCCO1693.2Standard non polar33892256
DioxaneC1COCCO1668.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dioxane EI-B (Non-derivatized)splash10-0570-9000000000-fdad6aa284c3554c651b2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dioxane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-ecaeff4720923991aaf72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dioxane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-fabd529b7bd7382fe0952014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 10V, Positive-QTOFsplash10-000i-9000000000-a45455298eba19de60ad2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 20V, Positive-QTOFsplash10-000i-9000000000-77a0261c34ff328faf532016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 40V, Positive-QTOFsplash10-08fu-9000000000-f3d10a4316418b32ed1d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 10V, Negative-QTOFsplash10-000i-9000000000-7416375fa93c0232c2a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 20V, Negative-QTOFsplash10-000i-9000000000-cde6a647139e5c454cde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 40V, Negative-QTOFsplash10-056r-9000000000-5654a8542422e5b264442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 10V, Positive-QTOFsplash10-0002-9000000000-1cd14a6c0dba761ba7262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 20V, Positive-QTOFsplash10-0a4m-9000000000-633cab61fb801edbb6522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 40V, Positive-QTOFsplash10-052g-9000000000-4a133ce242a34983b4d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 10V, Negative-QTOFsplash10-052o-9000000000-65decf9e96649a33752e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 20V, Negative-QTOFsplash10-06rf-9000000000-0632a2171f1de13ca2402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioxane 40V, Negative-QTOFsplash10-0006-9000000000-06f5fc3dedd188a15fe92021-10-12Wishart 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 IDDB03316
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00055321
Chemspider ID29015
KEGG Compound IDC14440
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,4-Dioxane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID47032
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1149081
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 ]