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Showing metabocard for 1,4-Divinylbenzene (HMDB0256036)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:17:28 UTC
Update Date2021-09-26 23:11:24 UTC
HMDB IDHMDB0256036
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Divinylbenzene
Description1,4-diethenylbenzene belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 1,4-diethenylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-divinylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Divinylbenzene 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 HMDB0256036 (1,4-Divinylbenzene)


  Mrv1572004221603552D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0256036 (1,4-Divinylbenzene)

HMDB0256036
     RDKit          3D
1,4-Divinylbenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.5754    0.8144    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -0.1731    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.2110    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.7695   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.7278   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.3347   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.4273   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.4940   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.3324    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.2943    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.6490   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.8626    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.9839    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.6403   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.5536   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.2939    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.3953   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3949   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.1645    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.0866    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0256036 (1,4-Divinylbenzene)


  Mrv1572004221603552D          

 10 10  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256036

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CC=C(C=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2

> <INCHI_KEY>
WEERVPDNCOGWJF-UHFFFAOYSA-N

> <FORMULA>
C10H10

> <MOLECULAR_WEIGHT>
130.19

> <EXACT_MASS>
130.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.612489357880293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diethenylbenzene

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.446649952

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.4306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
divinylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256036 (1,4-Divinylbenzene)

HMDB0256036
     RDKit          3D
1,4-Divinylbenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.5754    0.8144    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -0.1731    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.2110    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.7695   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.7278   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.3347   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -0.4273   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.4940   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.3324    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.2943    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    1.6490   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    0.8626    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943   -0.9839    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293    1.6403   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    1.5536   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -1.2939    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.3953   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    1.3949   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -2.1645    1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -2.0866    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0256036 (1,4-Divinylbenzene)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    3    5    6                                                  
CONECT   10    4    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0256036 (1,4-Divinylbenzene)

COMPND    HMDB0256036
HETATM    1  C1  UNL     1      -3.575   0.814   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.856  -0.173   0.497  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.422  -0.211   0.315  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.714   0.770  -0.320  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.680   0.728  -0.494  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.406  -0.335  -0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.854  -0.427  -0.168  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.572   0.494  -0.773  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.690  -1.332   0.631  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.669  -1.294   0.802  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.150   1.649  -0.458  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.668   0.863   0.185  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.394  -0.984   1.016  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.229   1.640  -0.724  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.177   1.554  -1.015  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.374  -1.294   0.233  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.661   0.395  -0.872  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.172   1.395  -1.209  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.296  -2.165   1.001  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.204  -2.087   1.310  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    9
CONECT    7    8    8   16
CONECT    8   17   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0256036 (1,4-Divinylbenzene)

C=CC1=CC=C(C=C)C=C1
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INCHI for HMDB0256036 (1,4-Divinylbenzene)

InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-DiethenylbenzeneMeSH
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.078250322
IUPAC Name1,4-diethenylbenzene
Traditional Namedivinylbenzene
CAS Registry NumberNot Available
SMILES
C=CC1=CC=C(C=C)C=C1
InChI Identifier
InChI=1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h3-8H,1-2H2
InChI KeyWEERVPDNCOGWJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.58ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.43 m³·mol⁻¹ChemAxon
Polarizability15.61 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]+131.46230932474
DeepCCS[M-H]-127.63430932474
DeepCCS[M-2H]-165.09730932474
DeepCCS[M+Na]+140.63630932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+127.532859911
AllCCS[M+Na]+128.932859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-126.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DivinylbenzeneC=CC1=CC=C(C=C)C=C11590.3Standard polar33892256
1,4-DivinylbenzeneC=CC1=CC=C(C=C)C=C11108.0Standard non polar33892256
1,4-DivinylbenzeneC=CC1=CC=C(C=C)C=C11102.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Divinylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-3900000000-dc358a2ba314452ff78a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Divinylbenzene 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 - 1,4-Divinylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-d3d169a1d39ffe2076382016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Divinylbenzene 20V, Positive-QTOFsplash10-001i-0900000000-7b548d41e77301eec9732016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Divinylbenzene 40V, Positive-QTOFsplash10-0ue9-9700000000-a2093d4810e51651f3ba2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Divinylbenzene 10V, Negative-QTOFsplash10-004i-0900000000-39ccdabaf8f33bab435d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Divinylbenzene 20V, Negative-QTOFsplash10-004i-0900000000-7493c5d24369bc355d082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Divinylbenzene 40V, Negative-QTOFsplash10-004i-1900000000-06b42c3f9b479eb96cd82016-08-03Wishart 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 ID59432
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 ]