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Showing metabocard for 2,6-Diiodo-4-nitrophenol (HMDB0245516)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:47 UTC
Update Date2021-09-26 22:54:01 UTC
HMDB IDHMDB0245516
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Diiodo-4-nitrophenol
Description2,6-Diiodo-4-nitrophenol, also known as ancylol or disophenol, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. 2,6-Diiodo-4-nitrophenol is a drug. Based on a literature review very few articles have been published on 2,6-Diiodo-4-nitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-diiodo-4-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Diiodo-4-nitrophenol 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 HMDB0245516 (2,6-Diiodo-4-nitrophenol)


  Mrv1572001271616312D          

 12 12  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    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    2.0625    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

HMDB0245516
     RDKit          3D
2,6-Diiodo-4-nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.3730    0.7788   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.2067   -0.2228 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2210   -1.4032   -0.5344 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2425   -0.0619   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -1.1392   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.9891   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.6282   -0.4485 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.2245    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.3688    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.2916    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.1475    0.8243 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.1457    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -2.0979   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.4345    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    2.0039    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  5 13  1  0
  9 14  1  0
 12 15  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0245516 (2,6-Diiodo-4-nitrophenol)


  Mrv1572001271616312D          

 12 12  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    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    2.0625    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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245516

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

> <INCHI_KEY>
UVGTXNPVQOQFQW-UHFFFAOYSA-N

> <FORMULA>
C6H3I2NO3

> <MOLECULAR_WEIGHT>
390.903

> <EXACT_MASS>
390.82023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
22.971654514353077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diiodo-4-nitrophenol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.4675536403333336

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8563789696574755

> <JCHEM_PKA_STRONGEST_BASIC>
-8.08018427569472

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
62.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol, 2,6-diiodo-4-nitro-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

HMDB0245516
     RDKit          3D
2,6-Diiodo-4-nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -3.3730    0.7788   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.2067   -0.2228 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2210   -1.4032   -0.5344 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2425   -0.0619   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -1.1392   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.9891   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.6282   -0.4485 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.2245    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.3688    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.2916    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.1475    0.8243 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.1457    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -2.0979   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -0.4345    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    2.0039    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  4  1  0
  5 13  1  0
  9 14  1  0
 12 15  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-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   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM    8  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2    9                                                  
CONECT    4    1    6    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    4    5   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    3   11   12                                                  
CONECT   10    6                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

COMPND    HMDB0245516
HETATM    1  O1  UNL     1      -3.373   0.779  -0.046  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.646  -0.207  -0.223  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.221  -1.403  -0.534  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.243  -0.062  -0.097  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.376  -1.139  -0.285  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.988  -0.989  -0.160  1.00  0.00           C  
HETATM    7  I1  UNL     1       2.292  -2.628  -0.448  1.00  0.00           I  
HETATM    8  C4  UNL     1       1.561   0.224   0.155  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.949   0.369   0.280  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.709   1.292   0.342  1.00  0.00           C  
HETATM   11  I2  UNL     1       1.583   3.147   0.824  1.00  0.00           I  
HETATM   12  C6  UNL     1      -0.653   1.146   0.218  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.805  -2.098  -0.533  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.544  -0.435   0.136  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.308   2.004   0.371  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    8    9   10
CONECT    9   14
CONECT   10   11   12   12
CONECT   12   15
END
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SMILES for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

OC1=C(I)C=C(C=C1I)N(=O)=O
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INCHI for HMDB0245516 (2,6-Diiodo-4-nitrophenol)

InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-Diiod-4-nitrophenolKegg
AncylolHMDB
DisophenolHMDB
SyngamixHMDB
Chemical FormulaC6H3I2NO3
Average Molecular Weight390.903
Monoisotopic Molecular Weight390.82023
IUPAC Name2,6-diiodo-4-nitrophenol
Traditional Namephenol, 2,6-diiodo-4-nitro-
CAS Registry NumberNot Available
SMILES
OC1=C(I)C=C(C=C1I)N(=O)=O
InChI Identifier
InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
InChI KeyUVGTXNPVQOQFQW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 2-halophenol
  • 2-iodophenol
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Organic nitro compound
  • C-nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoiodide
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.41ALOGPS
logP3.47ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.86ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.09 m³·mol⁻¹ChemAxon
Polarizability22.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.59730932474
DeepCCS[M-H]-150.57730932474
DeepCCS[M-2H]-188.39530932474
DeepCCS[M+Na]+164.05930932474
AllCCS[M+H]+169.132859911
AllCCS[M+H-H2O]+165.932859911
AllCCS[M+NH4]+172.132859911
AllCCS[M+Na]+172.932859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-150.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Diiodo-4-nitrophenolOC1=C(I)C=C(C=C1I)N(=O)=O3132.5Standard polar33892256
2,6-Diiodo-4-nitrophenolOC1=C(I)C=C(C=C1I)N(=O)=O1985.3Standard non polar33892256
2,6-Diiodo-4-nitrophenolOC1=C(I)C=C(C=C1I)N(=O)=O1966.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-0209000000-5a8566aaaf6342b92d512021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Diiodo-4-nitrophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 10V, Positive-QTOFsplash10-0006-0009000000-3706acd4c6c1b84b1f212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 20V, Positive-QTOFsplash10-001i-0009000000-b121fae06c937594eef42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 40V, Positive-QTOFsplash10-01q9-0019000000-f6d440be5359f3c621d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 10V, Negative-QTOFsplash10-000i-0009000000-25ac914917647b3856992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 20V, Negative-QTOFsplash10-000i-0009000000-6644375cad9d0816a7ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Diiodo-4-nitrophenol 40V, Negative-QTOFsplash10-00n0-2059000000-86dc9eb8114bafa795c72016-08-03Wishart 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 IDDB11515
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9002
KEGG Compound IDC18393
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9370
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 ]