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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
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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
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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

$$$$
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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
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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
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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 locationSource
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
Predicted Chromatographic Properties
Spectra
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 ]