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Showing metabocard for 4-Iodoaniline (HMDB0246476)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:29:39 UTC
Update Date2021-09-26 22:55:35 UTC
HMDB IDHMDB0246476
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Iodoaniline
Description4-iodoaniline belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on 4-iodoaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-iodoaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Iodoaniline 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 HMDB0246476 (4-Iodoaniline)


  Mrv1652309112101292D          

  8  8  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 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
    0.0000    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
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246476 (4-Iodoaniline)

HMDB0246476
     RDKit          3D
4-Iodoaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3938    0.1747   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.0786   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -1.1512   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.2788    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.1437    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -0.2399    0.3402 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.0846    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2092    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    0.5305    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.1031   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.0573   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.2467    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.9701    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.1730    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0246476 (4-Iodoaniline)


  Mrv1652309112101292D          

  8  8  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 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
    0.0000    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
    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 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246476

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

> <INCHI_KEY>
VLVCDUSVTXIWGW-UHFFFAOYSA-N

> <FORMULA>
C6H6IN

> <MOLECULAR_WEIGHT>
219.025

> <EXACT_MASS>
218.95449

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.733650672541055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodoaniline

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.073264340333333

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8583023417317857

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
44.1209

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenamine, 4-iodo-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246476 (4-Iodoaniline)

HMDB0246476
     RDKit          3D
4-Iodoaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3938    0.1747   -0.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    0.0786   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -1.1512   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.2788    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -0.1437    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -0.2399    0.3402 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832    1.0846    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2092    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    0.5305    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.1031   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.0573   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -2.2467    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    1.9701    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.1730    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
M  END
Download

PDB for HMDB0246476 (4-Iodoaniline)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  I   UNK     0       1.334  -2.310   0.000  0.00  0.00           I+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246476 (4-Iodoaniline)

COMPND    HMDB0246476
HETATM    1  N1  UNL     1       2.394   0.175  -0.208  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.964   0.079  -0.084  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.330  -1.151  -0.095  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.039  -1.279   0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.812  -0.144   0.155  1.00  0.00           C  
HETATM    6  I1  UNL     1      -3.915  -0.240   0.340  1.00  0.00           I  
HETATM    7  C5  UNL     1      -1.183   1.085   0.166  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.185   1.209   0.049  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.971   0.531   0.591  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.885  -0.103  -1.084  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.912  -2.057  -0.197  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.547  -2.247   0.015  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.824   1.970   0.273  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.678   2.173   0.057  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    8   13
CONECT    8   14
END
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SMILES for HMDB0246476 (4-Iodoaniline)

NC1=CC=C(I)C=C1
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INCHI for HMDB0246476 (4-Iodoaniline)

InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-IodoanilineMeSH
Chemical FormulaC6H6IN
Average Molecular Weight219.025
Monoisotopic Molecular Weight218.95449
IUPAC Name4-iodoaniline
Traditional Namebenzenamine, 4-iodo-
CAS Registry NumberNot Available
SMILES
NC1=CC=C(I)C=C1
InChI Identifier
InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChI KeyVLVCDUSVTXIWGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Iodobenzene
  • Halobenzene
  • Aryl iodide
  • Aryl halide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Amine
  • 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
logP2.58ALOGPS
logP2.07ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)3.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability15.73 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]+138.23230932474
DeepCCS[M-H]-134.49130932474
DeepCCS[M-2H]-171.44430932474
DeepCCS[M+Na]+146.88530932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+149.432859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-IodoanilineNC1=CC=C(I)C=C12386.3Standard polar33892256
4-IodoanilineNC1=CC=C(I)C=C11320.8Standard non polar33892256
4-IodoanilineNC1=CC=C(I)C=C11429.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Iodoaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(I)C=C11562.6Semi standard non polar33892256
4-Iodoaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(I)C=C11501.6Standard non polar33892256
4-Iodoaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(I)C=C11401.1Standard polar33892256
4-Iodoaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C1645.2Semi standard non polar33892256
4-Iodoaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C1653.1Standard non polar33892256
4-Iodoaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C1465.3Standard polar33892256
4-Iodoaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(I)C=C11775.4Semi standard non polar33892256
4-Iodoaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(I)C=C11768.4Standard non polar33892256
4-Iodoaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(I)C=C11595.8Standard polar33892256
4-Iodoaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C2069.5Semi standard non polar33892256
4-Iodoaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C2101.0Standard non polar33892256
4-Iodoaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C1732.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodoaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2390000000-9ca3dc31503f096af0ae2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Iodoaniline 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 - 4-Iodoaniline 10V, Positive-QTOFsplash10-014i-0090000000-956dcebdf0f8eed1144a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodoaniline 20V, Positive-QTOFsplash10-014i-0490000000-f117efc314bb6b9827ec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodoaniline 40V, Positive-QTOFsplash10-0fvi-9530000000-9658d8c74f4424e383d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodoaniline 10V, Negative-QTOFsplash10-014i-0090000000-dbca6d29c111810ad8d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodoaniline 20V, Negative-QTOFsplash10-014i-0090000000-dbca6d29c111810ad8d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Iodoaniline 40V, Negative-QTOFsplash10-0fvi-9150000000-5ee7c98bcae7eeaff5662021-10-12Wishart 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 ID10431
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 ]