Hmdb loader

Showing metabocard for Pirprofen (HMDB0256614)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:08:20 UTC
Update Date2021-09-26 23:12:24 UTC
HMDB IDHMDB0256614
Secondary Accession NumbersNone
Metabolite Identification
Common NamePirprofen
DescriptionPirprofen belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond. Based on a literature review a small amount of articles have been published on Pirprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pirprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pirprofen 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 HMDB0256614 (Pirprofen)


  Mrv1652306031606102D          

 17 18  0  0  0  0            999 V2000
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256614 (Pirprofen)

HMDB0256614
     RDKit          3D
Pirprofen
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6769    0.9761    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.1309   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -1.1741   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2259   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.2183   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    0.0660   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.5621    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.5808    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.0124   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.0116   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    1.0987    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.5424    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.7802    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -1.2068   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.6437   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.4035   -2.4103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.6552   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    1.9735    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.5232    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    1.1667    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    0.6887   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.6500   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.0279    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0744    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3057   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.9881    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.0925    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.4814    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -1.3466   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.0958    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.1684   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 17  6  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0256614 (Pirprofen)


  Mrv1652306031606102D          

 17 18  0  0  0  0            999 V2000
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

> <INCHI_KEY>
PIDSZXPFGCURGN-UHFFFAOYSA-N

> <FORMULA>
C13H14ClNO2

> <MOLECULAR_WEIGHT>
251.71

> <EXACT_MASS>
251.0713064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.98458064515544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.2217596486666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25073251676274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2448528942801311

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
69.52310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirprofen

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256614 (Pirprofen)

HMDB0256614
     RDKit          3D
Pirprofen
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6769    0.9761    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533    0.1309   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -1.1741   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746   -2.2259   -0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.2183   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    0.0660   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.5621    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.5808    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.0124   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.0116   -0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    1.0987    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.5424    0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.7802    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -1.2068   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    0.6437   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450    1.4035   -2.4103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.6552   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    1.9735    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    0.5232    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    1.1667    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    0.6887   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -0.6500   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.0279    1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.0744    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    1.3057   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.9881    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.0925    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.4814    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777   -1.3466   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.0958    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.1684   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 17  2  0
 17  6  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 17 31  1  0
M  END
Download

PDB for HMDB0256614 (Pirprofen)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       7.803   1.425   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0       5.136  -0.115   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.469   8.355   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.803   6.045   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    2   15                                                       
CONECT    7    3   15                                                       
CONECT    8   10   11                                                       
CONECT    9    1   10   13                                                  
CONECT   10    4    8    9                                                  
CONECT   11    8   12   14                                                  
CONECT   12    5   11   15                                                  
CONECT   13    9   16   17                                                  
CONECT   14   11                                                            
CONECT   15    6    7   12                                                  
CONECT   16   13                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0256614 (Pirprofen)

COMPND    HMDB0256614
HETATM    1  C1  UNL     1       3.677   0.976   0.781  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.153   0.131  -0.368  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.814  -1.174  -0.386  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.175  -2.226  -0.300  1.00  0.00           O  
HETATM    5  O2  UNL     1       5.191  -1.218  -0.505  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.697   0.066  -0.240  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.059  -0.562   0.810  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.309  -0.581   0.861  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.098   0.012  -0.111  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.518  -0.012  -0.051  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.456   1.099   0.011  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.502   0.542   0.919  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.444  -0.780   0.898  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.341  -1.207  -0.038  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.473   0.644  -1.166  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -1.445   1.403  -2.410  1.00  0.00          CL  
HETATM   17  C13 UNL     1       0.911   0.655  -1.205  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.171   1.974   0.680  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.462   0.523   1.761  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.769   1.167   0.664  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.407   0.689  -1.295  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.626  -0.650  -1.220  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.635  -1.028   1.573  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.776  -1.074   1.685  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.868   1.306  -0.998  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.009   1.988   0.493  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.217   1.093   1.519  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.050  -1.481   1.432  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.778  -1.347  -1.049  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.815  -2.096   0.325  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.352   1.168  -2.061  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    6   21
CONECT    3    4    4    5
CONECT    5   22
CONECT    6    7    7   17
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   15
CONECT   10   11   14
CONECT   11   12   25   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   29   30
CONECT   15   16   17   17
CONECT   17   31
END
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SMILES for HMDB0256614 (Pirprofen)

CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1
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INCHI for HMDB0256614 (Pirprofen)

InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
RengasilMeSH
2-(3-chloro-4-(3-Pyrroli-1-yl)phenyl)propionic acidMeSH
2-[3-Chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoateGenerator
Chemical FormulaC13H14ClNO2
Average Molecular Weight251.71
Monoisotopic Molecular Weight251.0713064
IUPAC Name2-[3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)phenyl]propanoic acid
Traditional Namepirprofen
CAS Registry NumberNot Available
SMILES
CC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC1
InChI Identifier
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChI KeyPIDSZXPFGCURGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolines
Sub ClassPhenylpyrrolines
Direct ParentPhenylpyrrolines
Alternative Parents
Substituents
  • 1-phenylpyrroline
  • 2-phenylpropanoic-acid
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrrole
  • Amino acid or derivatives
  • Amino acid
  • Tertiary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen 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
logP3.81ALOGPS
logP3.22ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.52 m³·mol⁻¹ChemAxon
Polarizability25.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.91230932474
DeepCCS[M-H]-156.55430932474
DeepCCS[M-2H]-189.53130932474
DeepCCS[M+Na]+165.00530932474
AllCCS[M+H]+154.432859911
AllCCS[M+H-H2O]+150.632859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.932859911
AllCCS[M-H]-156.732859911
AllCCS[M+Na-2H]-156.632859911
AllCCS[M+HCOO]-156.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PirprofenCC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC12986.0Standard polar33892256
PirprofenCC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC12020.9Standard non polar33892256
PirprofenCC(C(O)=O)C1=CC(Cl)=C(C=C1)N1CC=CC12083.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pirprofen GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3390000000-5a6a0bc09fb6bcc3b9352017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pirprofen GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pirprofen GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pirprofen GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 10V, Positive-QTOFsplash10-0udi-0090000000-cd1dfb80a4429a0abb532017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 20V, Positive-QTOFsplash10-0pc0-1490000000-6a1007aa2baed28b32d52017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 40V, Positive-QTOFsplash10-0fcc-5910000000-b3537f40d389cdc917bd2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 10V, Negative-QTOFsplash10-0udi-0090000000-5012c59e4073adb357ec2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 20V, Negative-QTOFsplash10-0pvi-4290000000-325a6e5d8f287d305ff62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pirprofen 40V, Negative-QTOFsplash10-07kr-7910000000-c2d62566700f5dd9b0f32017-07-26Wishart 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 IDDB13722
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID33051
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPirprofen
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 ]