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Showing metabocard for 4-Heptylphenol (HMDB0246435)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:27:19 UTC
Update Date2021-09-26 22:55:30 UTC
HMDB IDHMDB0246435
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Heptylphenol
Description4-heptylphenol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 4-heptylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-heptylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Heptylphenol 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 HMDB0246435 (4-Heptylphenol)


  Mrv0541 02231217172D          

 14 14  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246435 (4-Heptylphenol)

HMDB0246435
     RDKit          3D
4-Heptylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.0628    0.4043    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.8269   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -0.6524   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -0.4461   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.2857   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.0701   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.0745   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    0.2908   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.5054   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    1.5977    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    0.4703    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284    0.5431    1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -0.7574    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -0.8356   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.6453    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.2823    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.2549   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742   -0.8984   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.7625    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.5610   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.2518   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.4706    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.2905    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.5748   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.2369   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    0.8880    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.9016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.9944   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -0.7627   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.3933   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    2.5561    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    0.6021    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.6876    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -1.8241   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0246435 (4-Heptylphenol)


  Mrv0541 02231217172D          

 14 14  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246435

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

> <INCHI_KEY>
KNDDEFBFJLKPFE-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.332651722575008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-heptylphenol

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.850513873666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.306872691922123

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784100450299

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.68610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanyl-P-phenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246435 (4-Heptylphenol)

HMDB0246435
     RDKit          3D
4-Heptylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
    5.0628    0.4043    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.8269   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -0.6524   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -0.4461   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -0.2857   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.0701   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.0745   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    0.2908   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.5054   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    1.5977    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880    0.4703    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3284    0.5431    1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -0.7574    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -0.8356   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.6453    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007    0.2823    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.2549   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742   -0.8984   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -1.7625    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.5610   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.2518   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    0.4706    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.2905    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.5748   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.2369   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    0.8880    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.9016    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.9944   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -0.7627   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    2.3933   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    2.5561    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    0.6021    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.6876    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -1.8241   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END
Download

PDB for HMDB0246435 (4-Heptylphenol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0246435 (4-Heptylphenol)

COMPND    HMDB0246435
HETATM    1  C1  UNL     1       5.063   0.404   0.461  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.787  -0.827  -0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.474  -0.652  -1.072  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.327  -0.446  -0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.082  -0.286  -0.924  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.157  -0.070  -0.082  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.322   0.074  -1.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.605   0.291  -0.357  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.135   1.505  -0.031  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.357   1.598   0.602  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.088   0.470   0.927  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.328   0.543   1.568  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.572  -0.757   0.608  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.355  -0.836  -0.021  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.138   0.645   0.509  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.601   0.282   1.457  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.550   1.255  -0.034  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.574  -0.898  -1.129  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.834  -1.762   0.232  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.216  -1.561  -1.670  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.543   0.252  -1.700  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.545   0.471   0.507  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.255  -1.290   0.626  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.257   0.575  -1.603  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.977  -1.237  -1.514  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.009   0.888   0.473  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.274  -0.902   0.620  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.114   0.994  -1.645  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.344  -0.763  -1.741  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.561   2.393  -0.286  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.781   2.556   0.862  1.00  0.00           H  
HETATM   32  H18 UNL     1      -7.136   0.602   0.948  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.111  -1.688   0.844  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.975  -1.824  -0.260  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   14
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32
CONECT   13   14   14   33
CONECT   14   34
END
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SMILES for HMDB0246435 (4-Heptylphenol)

CCCCCCCC1=CC=C(O)C=C1
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INCHI for HMDB0246435 (4-Heptylphenol)

InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-HeptylphenolKegg
p-HydroxyheptylbenzeneKegg
Chemical FormulaC13H20O
Average Molecular Weight192.2973
Monoisotopic Molecular Weight192.151415262
IUPAC Name4-heptylphenol
Traditional Nameheptanyl-P-phenol
CAS Registry NumberNot Available
SMILES
CCCCCCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChI KeyKNDDEFBFJLKPFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP5.01ALOGPS
logP4.85ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.69 m³·mol⁻¹ChemAxon
Polarizability24.33 ųChemAxon
Number of Rings1ChemAxon
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]+153.87630932474
DeepCCS[M-H]-149.85330932474
DeepCCS[M-2H]-187.74530932474
DeepCCS[M+Na]+163.40930932474
AllCCS[M+H]+147.132859911
AllCCS[M+H-H2O]+143.032859911
AllCCS[M+NH4]+150.832859911
AllCCS[M+Na]+151.932859911
AllCCS[M-H]-153.132859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HeptylphenolCCCCCCCC1=CC=C(O)C=C12638.5Standard polar33892256
4-HeptylphenolCCCCCCCC1=CC=C(O)C=C11673.9Standard non polar33892256
4-HeptylphenolCCCCCCCC1=CC=C(O)C=C11675.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9800000000-1dc848f8e5602c25254d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptylphenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptylphenol 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 - 4-Heptylphenol 10V, Positive-QTOFsplash10-0006-1900000000-c83b5b4a63960f5eb9612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 20V, Positive-QTOFsplash10-0006-7900000000-596ae4ea4a5546516f1d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 40V, Positive-QTOFsplash10-052f-9200000000-20ea742405d5e6cf19752016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 10V, Negative-QTOFsplash10-0006-0900000000-2b132a609b4ab983d2ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 20V, Negative-QTOFsplash10-0006-0900000000-2cb11d53a48d026449da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 40V, Negative-QTOFsplash10-052f-4900000000-a44c2121c79c0d7476352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 10V, Positive-QTOFsplash10-0006-4900000000-ebb6cc481df9ffa3f09b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 20V, Positive-QTOFsplash10-0a4l-9200000000-7f9a6df4b677098a340e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 40V, Positive-QTOFsplash10-05r3-9300000000-e8fd29e102a9135750a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 10V, Negative-QTOFsplash10-0006-0900000000-14436e4d9ff8d032db542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 20V, Negative-QTOFsplash10-0006-0900000000-14436e4d9ff8d032db542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptylphenol 40V, Negative-QTOFsplash10-05mo-7900000000-4563af0a9df1b1bededd2021-10-12Wishart 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 ID15327
KEGG Compound IDC14698
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 IDrw1334241
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 ]