Hmdb loader

Showing metabocard for Iodoantipyrine (HMDB0253519)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:11:00 UTC
Update Date2021-09-26 23:06:47 UTC
HMDB IDHMDB0253519
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodoantipyrine
DescriptionIODOANTIPYRINE, also known as 4-iodoantipyrine or antipyrine iodide, belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on IODOANTIPYRINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iodoantipyrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iodoantipyrine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253519 (Iodoantipyrine)


  Mrv1572004221605042D          

 15 16  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0253519 (Iodoantipyrine)

HMDB0253519
     RDKit          3D
Iodoantipyrine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.7815   -0.0913    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.2477    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.0130    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    1.8991    2.8865 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    1.0415    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.6470    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.3256    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    0.1316    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    1.1904   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.0282   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2235   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.2967   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.1365    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1364   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -0.9640   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    0.6227    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.1455   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.1493    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    2.1713   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.8701   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.3851   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -2.2973   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -1.9802    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.7625   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.0264   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -0.8846   -1.8638 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 14  2  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 15 25  1  0
 15 26  1  0
M  END
Download

3D SDF for HMDB0253519 (Iodoantipyrine)


  Mrv1572004221605042D          

 15 16  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253519

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N(C(=O)C(I)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3

> <INCHI_KEY>
ZZOBLCHCPLOXCE-UHFFFAOYSA-N

> <FORMULA>
C11H11IN2O

> <MOLECULAR_WEIGHT>
314.126

> <EXACT_MASS>
313.99161

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.968622604305892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-iodo-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.204657295666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.808096680072065

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
69.7658

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodoantipyrine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253519 (Iodoantipyrine)

HMDB0253519
     RDKit          3D
Iodoantipyrine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.7815   -0.0913    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.2477    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.0130    1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371    1.8991    2.8865 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151    1.0415    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    1.6470    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    0.3256    0.4841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    0.1316    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    1.1904   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.0282   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2235   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896   -1.2967   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601   -1.1365    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.1364   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827   -0.9640   -1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    0.6227    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.1455   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -1.1493    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737    2.1713   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.8701   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.3851   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -2.2973   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149   -1.9802    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -0.7625   -2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.0264   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -0.8846   -1.8638 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 14  2  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 15 25  1  0
 15 26  1  0
M  END
Download

PDB for HMDB0253519 (Iodoantipyrine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       7.846   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.811   0.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650  -1.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.182  -1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.024  -0.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.087  -0.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.929   0.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.460   0.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   12  I   UNK     0       5.136   5.815   0.000  0.00  0.00           I+0
HETATM   13  N   UNK     0       5.906   1.905   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.366   1.905   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       2.425   3.846   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    1   10   13                                                  
CONECT    9    6    7   14                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10   14   15                                                  
CONECT   12   10                                                            
CONECT   13    2    8   14                                                  
CONECT   14    9   11   13                                                  
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0253519 (Iodoantipyrine)

COMPND    HMDB0253519
HETATM    1  C1  UNL     1      -3.782  -0.091   0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.374   0.248   0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.993   1.013   1.554  1.00  0.00           C  
HETATM    4  I1  UNL     1      -3.337   1.899   2.886  1.00  0.00           I  
HETATM    5  C4  UNL     1      -0.615   1.042   1.532  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.073   1.647   2.370  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.169   0.326   0.484  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.199   0.132   0.144  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.038   1.190  -0.188  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.352   1.028  -0.517  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.911  -0.223  -0.534  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.090  -1.297  -0.206  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.760  -1.136   0.128  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.239  -0.136  -0.131  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.183  -0.964  -1.322  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.471   0.623   0.521  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.808   0.146  -1.052  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.020  -1.149   0.244  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.574   2.171  -0.168  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.979   1.870  -0.771  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.957  -0.385  -0.793  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.504  -2.297  -0.211  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.115  -1.980   0.386  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.017  -0.762  -2.023  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.305  -2.026  -0.993  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.239  -0.885  -1.864  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   14
CONECT    3    4    5
CONECT    5    6    6    7
CONECT    7    8   14
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
CONECT   14   15
CONECT   15   24   25   26
END
Download

SMILES for HMDB0253519 (Iodoantipyrine)

CN1N(C(=O)C(I)=C1C)C1=CC=CC=C1
Download

INCHI for HMDB0253519 (Iodoantipyrine)

InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dihydro-4-iodo-1,5-dimethyl-2-phenyl-2H-pyrazol-3-oneMeSH
4-IodoantipyrineMeSH
Antipyrine iodideMeSH
Iodoantipyrine, 123I-labeledMeSH
Iodoantipyrine, 125I-labeledMeSH
Iodoantipyrine, 131I-labeledMeSH
Chemical FormulaC11H11IN2O
Average Molecular Weight314.126
Monoisotopic Molecular Weight313.99161
IUPAC Name4-iodo-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
Traditional Name4-iodoantipyrine
CAS Registry NumberNot Available
SMILES
CN1N(C(=O)C(I)=C1C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChI KeyZZOBLCHCPLOXCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Aryl halide
  • Aryl iodide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrazolinone
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organoiodide
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.75ALOGPS
logP2.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.77 m³·mol⁻¹ChemAxon
Polarizability25.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+154.85430932474
DeepCCS[M-H]-152.45830932474
DeepCCS[M-2H]-185.78330932474
DeepCCS[M+Na]+160.87230932474
AllCCS[M+H]+162.732859911
AllCCS[M+H-H2O]+159.032859911
AllCCS[M+NH4]+166.032859911
AllCCS[M+Na]+167.032859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-149.732859911
AllCCS[M+HCOO]-150.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IodoantipyrineCN1N(C(=O)C(I)=C1C)C1=CC=CC=C12901.4Standard polar33892256
IodoantipyrineCN1N(C(=O)C(I)=C1C)C1=CC=CC=C12109.0Standard non polar33892256
IodoantipyrineCN1N(C(=O)C(I)=C1C)C1=CC=CC=C12101.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iodoantipyrine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0300-2941000000-bbc5754694099214890c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Iodoantipyrine 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 - Iodoantipyrine 10V, Positive-QTOFsplash10-03di-0009000000-f7cb4938548c5541afa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 20V, Positive-QTOFsplash10-08fr-6009000000-c1bdd5cf109d7c42a8a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 40V, Positive-QTOFsplash10-01bd-5900000000-02941b6ce966774748d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 10V, Negative-QTOFsplash10-0bt9-1596000000-10dd750e831fea57e77f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 20V, Negative-QTOFsplash10-03ec-1596000000-ae2f4d031880ac39483f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 40V, Negative-QTOFsplash10-0006-6910000000-acd8414c1f81495298ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 10V, Positive-QTOFsplash10-03di-0009000000-0665a40483931d1c5c122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 20V, Positive-QTOFsplash10-03di-0009000000-5f15f8fe79744029b07a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 40V, Positive-QTOFsplash10-00kf-9410000000-3bd54e5c93d00478526e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 10V, Negative-QTOFsplash10-03di-0009000000-068a03b997df82a9eba62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 20V, Negative-QTOFsplash10-03dl-7907000000-4a9753100637748eb2262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iodoantipyrine 40V, Negative-QTOFsplash10-01ox-9560000000-c5499e2492c867068fc42021-10-12Wishart 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 ID8208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8522
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 ]