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Showing metabocard for Ioxynil (HMDB0253557)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:15:31 UTC
Update Date2021-09-26 23:06:51 UTC
HMDB IDHMDB0253557
Secondary Accession NumbersNone
Metabolite Identification
Common NameIoxynil
Descriptionioxynil, also known as actril or bentrol, belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review very few articles have been published on ioxynil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ioxynil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ioxynil 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 HMDB0253557 (Ioxynil)

  Mrv1572004191602122D          

 11 11  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
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  3  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for HMDB0253557 (Ioxynil)

HMDB0253557
     RDKit          3D
Ioxynil
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.9357   -0.6493   -0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.4805   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.2797   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.9812   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.2045    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    3.1460    0.4920 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.1488    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.3397    0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -1.1148   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -2.7250    0.0175 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.3346   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.8063   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    1.2913    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -2.3338   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  3  1  0
  4 12  1  0
  8 13  1  0
 11 14  1  0
M  END
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3D SDF for HMDB0253557 (Ioxynil)

  Mrv1572004191602122D          

 11 11  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
    0.0000    0.8250    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
    0.7145    1.2375    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  3  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253557

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(I)C=C(C=C1I)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

> <INCHI_KEY>
NRXQIUSYPAHGNM-UHFFFAOYSA-N

> <FORMULA>
C7H3I2NO

> <MOLECULAR_WEIGHT>
370.916

> <EXACT_MASS>
370.8304

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
22.611664256657864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3,5-diiodobenzonitrile

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.3836656393333326

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.609248828431187

> <JCHEM_PKA_STRONGEST_BASIC>
-8.156358969000987

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
60.485499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ioxynil

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253557 (Ioxynil)

HMDB0253557
     RDKit          3D
Ioxynil
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.9357   -0.6493   -0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.4805   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851   -0.2797   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    0.9812   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    1.2045    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    3.1460    0.4920 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719    0.1488    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    0.3397    0.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -1.1148   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -2.7250    0.0175 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.3346   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.8063   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    1.2913    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -2.3338   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  3  1  0
  4 12  1  0
  8 13  1  0
 11 14  1  0
M  END
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PDB for HMDB0253557 (Ioxynil)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM    9  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   10  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    4   10                                                       
CONECT    4    1    2    3                                                  
CONECT    5    1    7    8                                                  
CONECT    6    2    7    9                                                  
CONECT    7    5    6   11                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    3                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0253557 (Ioxynil)

COMPND    HMDB0253557
HETATM    1  N1  UNL     1       3.936  -0.649  -0.587  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.800  -0.480  -0.433  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.385  -0.280  -0.219  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.859   0.981  -0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.485   1.204   0.190  1.00  0.00           C  
HETATM    6  I1  UNL     1      -1.224   3.146   0.492  1.00  0.00           I  
HETATM    7  C5  UNL     1      -1.372   0.149   0.201  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.747   0.340   0.408  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.849  -1.115  -0.001  1.00  0.00           C  
HETATM   10  I2  UNL     1      -2.212  -2.725   0.018  1.00  0.00           I  
HETATM   11  C7  UNL     1       0.496  -1.335  -0.207  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.563   1.806  -0.027  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.046   1.291   0.548  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.895  -2.334  -0.365  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   12
CONECT    5    6    7    7
CONECT    7    8    9
CONECT    8   13
CONECT    9   10   11   11
CONECT   11   14
END
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SMILES for HMDB0253557 (Ioxynil)

OC1=C(I)C=C(C=C1I)C#N
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INCHI for HMDB0253557 (Ioxynil)

InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ActrilChEBI
BentrolChEBI
LoxynilChEBI
Ioxynil, sodium saltMeSH
IoxynilMeSH
Chemical FormulaC7H3I2NO
Average Molecular Weight370.916
Monoisotopic Molecular Weight370.8304
IUPAC Name4-hydroxy-3,5-diiodobenzonitrile
Traditional Nameioxynil
CAS Registry NumberNot Available
SMILES
OC1=C(I)C=C(C=C1I)C#N
InChI Identifier
InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
InChI KeyNRXQIUSYPAHGNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzonitriles
Direct ParentBenzonitriles
Alternative Parents
Substituents
  • Benzonitrile
  • 2-halophenol
  • 2-iodophenol
  • Halobenzene
  • Iodobenzene
  • Phenol
  • Aryl halide
  • Aryl iodide
  • Nitrile
  • Carbonitrile
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14774
KEGG Compound IDC18546
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15530
PDB IDNot Available
ChEBI ID81821
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 ]