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Showing metabocard for 1,4-Diiodobutane (HMDB0244214)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:23:26 UTC
Update Date2021-09-26 22:51:49 UTC
HMDB IDHMDB0244214
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Diiodobutane
Description1,4-diiodobutane belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom. Based on a literature review a significant number of articles have been published on 1,4-diiodobutane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-diiodobutane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Diiodobutane 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 HMDB0244214 (1,4-Diiodobutane)


  Mrv1652309102123232D          

  6  5  0  0  0  0            999 V2000
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 I   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244214 (1,4-Diiodobutane)

HMDB0244214
     RDKit          3D
1,4-Diiodobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.7159    2.1050   -1.4608 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.5482   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.1433    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.8480    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.0632   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.5094    0.7997 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.1683   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.9857    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.9259    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.5091    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.7887   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.2482    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.2403   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.7122   -0.6049 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
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 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 HMDB0244214 (1,4-Diiodobutane)


  Mrv1652309102123232D          

  6  5  0  0  0  0            999 V2000
    1.9520    1.1270    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
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 I   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244214

> <DATABASE_NAME>
hmdb

> <SMILES>
ICCCCI

> <INCHI_IDENTIFIER>
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2

> <INCHI_KEY>
ROUYUBHVBIKMQO-UHFFFAOYSA-N

> <FORMULA>
C4H8I2

> <MOLECULAR_WEIGHT>
309.917

> <EXACT_MASS>
309.87154

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
18.906550956573327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-diiodobutane

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.3093730153333327

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.629999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butane, 1,4-diiodo-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244214 (1,4-Diiodobutane)

HMDB0244214
     RDKit          3D
1,4-Diiodobutane
 14 13  0  0  0  0  0  0  0  0999 V2000
   -0.7159    2.1050   -1.4608 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628    0.5482   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.1433    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.8480    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.0632   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    1.5094    0.7997 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -0.1683   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319    0.9857    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.9259    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.5091    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.7887   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -1.2482    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212    0.2403   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.7122   -0.6049 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
  2  7  1  0
  2  8  1  0
  3  9  1  0
  3 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 HMDB0244214 (1,4-Diiodobutane)

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       3.644   2.104   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  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  I   UNK     0      -0.357   1.334   0.000  0.00  0.00           I+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  I   UNK     0       6.311   2.104   0.000  0.00  0.00           I+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0244214 (1,4-Diiodobutane)

COMPND    HMDB0244214
HETATM    1  I1  UNL     1      -0.716   2.105  -1.461  1.00  0.00           I  
HETATM    2  C1  UNL     1      -1.563   0.548  -0.352  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.724  -0.143   0.643  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.492  -0.848   0.233  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.573  -0.063  -0.438  1.00  0.00           C  
HETATM    6  I2  UNL     1       2.285   1.509   0.800  1.00  0.00           I  
HETATM    7  H1  UNL     1      -2.048  -0.168  -1.082  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.432   0.986   0.231  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.402  -0.926   1.110  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.490   0.509   1.538  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.250  -1.789  -0.329  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.961  -1.248   1.185  1.00  0.00           H  
HETATM   13  H7  UNL     1       1.321   0.240  -1.471  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.493  -0.712  -0.605  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    7    8
CONECT    3    4    9   10
CONECT    4    5   11   12
CONECT    5    6   13   14
END
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SMILES for HMDB0244214 (1,4-Diiodobutane)

ICCCCI
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INCHI for HMDB0244214 (1,4-Diiodobutane)

InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H8I2
Average Molecular Weight309.917
Monoisotopic Molecular Weight309.87154
IUPAC Name1,4-diiodobutane
Traditional Namebutane, 1,4-diiodo-
CAS Registry NumberNot Available
SMILES
ICCCCI
InChI Identifier
InChI=1S/C4H8I2/c5-3-1-2-4-6/h1-4H2
InChI KeyROUYUBHVBIKMQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganoiodides
Sub ClassNot Available
Direct ParentOrganoiodides
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organoiodide
  • Alkyl iodide
  • Alkyl halide
  • 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
logP3.56ALOGPS
logP3.31ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.63 m³·mol⁻¹ChemAxon
Polarizability18.91 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]+141.23130932474
DeepCCS[M-H]-139.01330932474
DeepCCS[M-2H]-174.72930932474
DeepCCS[M+Na]+149.78830932474
AllCCS[M+H]+155.932859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+159.032859911
AllCCS[M+Na]+159.832859911
AllCCS[M-H]-186.032859911
AllCCS[M+Na-2H]-190.932859911
AllCCS[M+HCOO]-196.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-DiiodobutaneICCCCI1795.0Standard polar33892256
1,4-DiiodobutaneICCCCI1217.1Standard non polar33892256
1,4-DiiodobutaneICCCCI1281.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Diiodobutane GC-MS (Non-derivatized) - 70eV, Positivesplash10-100u-1901000000-900fa8000d58821e440a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Diiodobutane 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-Diiodobutane 10V, Positive-QTOFsplash10-03di-0209000000-d789576c4ef5071673222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Diiodobutane 20V, Positive-QTOFsplash10-03e9-0907000000-2f9ae9ad64e30266c5f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Diiodobutane 40V, Positive-QTOFsplash10-0a4i-9400000000-541de4a177a63039916f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Diiodobutane 10V, Negative-QTOFsplash10-0a4i-0009000000-b755140564e9d9ae42f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Diiodobutane 20V, Negative-QTOFsplash10-0a4i-0409000000-4d4432a2fd35e4ff707e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Diiodobutane 40V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-10-12Wishart 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 ID11832
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 ]