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Showing metabocard for Para-Iodoamphetamine (HMDB0256046)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:07 UTC
Update Date2021-09-26 23:11:26 UTC
HMDB IDHMDB0256046
Secondary Accession NumbersNone
Metabolite Identification
Common NamePara-Iodoamphetamine
DescriptionPara-Iodoamphetamine, also known as (i123)-iodoamphetamine, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on Para-Iodoamphetamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Para-iodoamphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Para-Iodoamphetamine 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 HMDB0256046 (Para-Iodoamphetamine)

  Mrv1652309112118182D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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    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    0.8250    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 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for HMDB0256046 (Para-Iodoamphetamine)

HMDB0256046
     RDKit          3D
Para-Iodoamphetamine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0364    0.8144    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.0993   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    0.7037   -1.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1678   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.6523   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.4095   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.0838   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.3337    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.0770    0.7126 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.0995    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.3965    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    1.6211    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.2856    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.2500    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.5963   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    1.2119   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.1010   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -1.8429   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.8070    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.6143   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.2651   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.2933    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.5541    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0256046 (Para-Iodoamphetamine)

  Mrv1652309112118182D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    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    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    0.8250    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 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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256046

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

> <INCHI_KEY>
VZPKOWYCGWOYRF-UHFFFAOYSA-N

> <FORMULA>
C9H12IN

> <MOLECULAR_WEIGHT>
261.106

> <EXACT_MASS>
261.00144

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.810953247978297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-iodophenyl)propan-2-amine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.73319496

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.007781435642768

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
57.067699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-iodoamphetamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256046 (Para-Iodoamphetamine)

HMDB0256046
     RDKit          3D
Para-Iodoamphetamine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0364    0.8144    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -0.0993   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692    0.7037   -1.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -1.1678   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.6523   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -0.4095   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    0.0838   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.3337    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.0770    0.7126 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.0995    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.3965    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    1.6211    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.2856    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.2500    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -0.5963   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    1.2119   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.1010   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097   -1.8429   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.8070    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -0.6143   -2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.2651   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.2933    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.5541    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0256046 (Para-Iodoamphetamine)

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       0.000   6.160   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   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   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       1.334  -2.310   0.000  0.00  0.00           I+0
HETATM   11  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0256046 (Para-Iodoamphetamine)

COMPND    HMDB0256046
HETATM    1  C1  UNL     1      -2.036   0.814   0.847  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.959  -0.099  -0.357  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.769   0.704  -1.534  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.914  -1.168  -0.195  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.439  -0.652  -0.008  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.274  -0.409  -1.070  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.567   0.084  -0.888  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.022   0.334   0.374  1.00  0.00           C  
HETATM    9  I1  UNL     1       4.961   1.077   0.713  1.00  0.00           I  
HETATM   10  C8  UNL     1       2.208   0.099   1.450  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.909  -0.396   1.257  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.290   1.621   0.831  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.051   1.286   0.927  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.900   0.250   1.790  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.948  -0.596  -0.443  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.687   1.212  -1.704  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.545   0.101  -2.373  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.010  -1.843  -1.082  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.255  -1.807   0.672  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.896  -0.614  -2.075  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.200   0.265  -1.737  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.558   0.293   2.441  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.330  -0.554   2.164  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5   18   19
CONECT    5    6    6   11
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   10
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0256046 (Para-Iodoamphetamine)

CC(N)CC1=CC=C(I)C=C1
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INCHI for HMDB0256046 (Para-Iodoamphetamine)

InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(I123)-iodoamphetamineHMDB
4-IodoamphetamineHMDB
4-Iodoamphetamine, (+-)-isomerHMDB
4-Iodoamphetamine, 123I-labeled, (R)-isomerHMDB
4-Iodoamphetamine, 123I-labeled, (S)-isomerHMDB
Chemical FormulaC9H12IN
Average Molecular Weight261.106
Monoisotopic Molecular Weight261.00144
IUPAC Name1-(4-iodophenyl)propan-2-amine
Traditional Namepara-iodoamphetamine
CAS Registry NumberNot Available
SMILES
CC(N)CC1=CC=C(I)C=C1
InChI Identifier
InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
InChI KeyVZPKOWYCGWOYRF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Halobenzene
  • Iodobenzene
  • Aryl halide
  • Aryl iodide
  • Amine
  • Organoiodide
  • Organohalogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Para-Iodoamphetamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9060000000-952a54a7d2c39e5083d92021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Para-Iodoamphetamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID110407
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPara-Iodoamphetamine
METLIN IDNot Available
PubChem Compound123870
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 ]