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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:01 UTC

Update Date

2021-09-26 23:01:46 UTC

HMDB ID

HMDB0250345

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clofoctol

Description

Clofoctol, also known as octofene, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Clofoctol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clofoctol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clofoctol 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0250345
     RDKit          3D
Clofoctol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.5783    2.0485    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.8518    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.0801    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    1.5273   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.2640    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.8812   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.7181   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.1488   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.2473    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -2.5638    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -2.9423    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.9585    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.3859    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.6537    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.4799    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9193    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    1.7328   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.1477   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.7681   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    2.2740   -2.3644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9686   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    0.5503    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.3616    2.2308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.3104    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.5672    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.6781    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    2.7441    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712    0.8125    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -0.4051   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.5622    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    2.4418   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    1.9019   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.8748   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    1.1369    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.0595    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.7652   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.6250   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.1470   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -2.8440   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.6356    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.0042   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.3019   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -3.9834    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -3.3419    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.3430    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.1187    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    2.0413   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.7749   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    0.6394    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.7464    0.7137 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24  9  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 24 50  1  0
M  END


  Mrv1572004221605002D          

 24 25  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.8579    3.3000    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
    2.1434    1.2375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
   -2.1434    1.2375    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
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250345

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

> <INCHI_KEY>
HQVZOORKDNCGCK-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2O

> <MOLECULAR_WEIGHT>
365.34

> <EXACT_MASS>
364.1360709

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85920937772049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.990823690999999

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.283095514308995

> <JCHEM_PKA_STRONGEST_BASIC>
-5.465709920594763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.27729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofoctol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250345
     RDKit          3D
Clofoctol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.5783    2.0485    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.8518    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.0801    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    1.5273   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.2640    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.8812   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.7181   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.1488   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.2473    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -2.5638    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -2.9423    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.9585    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.3859    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.6537    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.4799    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9193    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    1.7328   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.1477   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.7681   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    2.2740   -2.3644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9686   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    0.5503    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.3616    2.2308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.3104    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.5672    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.6781    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    2.7441    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712    0.8125    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -0.4051   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.5622    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    2.4418   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    1.9019   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.8748   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    1.1369    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.0595    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.7652   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.6250   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.1470   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -2.8440   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.6356    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.0042   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.3019   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -3.9834    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -3.3419    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.3430    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.1187    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    2.0413   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.7749   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    0.6394    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.7464    0.7137 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24  9  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 24 50  1  0
M  END

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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.231   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0       4.001   8.470   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6    8   14                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   19                                                       
CONECT   10   14   15                                                       
CONECT   11   15   16                                                       
CONECT   12   17   18                                                       
CONECT   13   20   21                                                       
CONECT   14    6   10   18                                                  
CONECT   15   10   11   19                                                  
CONECT   16    7   11   21                                                  
CONECT   17    8   12   22                                                  
CONECT   18   12   14   23                                                  
CONECT   19    9   15   24                                                  
CONECT   20    1    2    3   13                                             
CONECT   21    4    5   13   16                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0250345
HETATM    1  C1  UNL     1      -3.578   2.048   1.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.479   0.852   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.719   0.080   0.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.587   1.527  -1.321  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.173   0.264   0.335  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.617  -0.881  -0.365  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.414  -0.718  -1.853  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.447  -2.149  -0.204  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.275  -1.247   0.192  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.125  -2.564   0.227  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.342  -2.942   0.745  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.209  -1.958   1.256  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.398  -2.386   1.761  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.858  -0.654   1.240  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.675   0.480   1.725  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.743   0.919   0.839  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.379   1.733  -0.243  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.254   2.148  -1.208  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.561   1.768  -1.145  1.00  0.00           C  
HETATM   20 CL1  UNL     1       6.732   2.274  -2.364  1.00  0.00          CL  
HETATM   21  C19 UNL     1       5.961   0.969  -0.095  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.047   0.550   0.893  1.00  0.00           C  
HETATM   23 CL2  UNL     1       5.668  -0.362   2.231  1.00  0.00          CL  
HETATM   24  C21 UNL     1       0.594  -0.310   0.697  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.548   2.567   0.902  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.569   1.678   2.083  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.737   2.744   0.908  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.571   0.813   0.559  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.146  -0.405  -0.610  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.706  -0.562   1.201  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.246   2.442  -1.248  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.614   1.902  -1.660  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.100   0.875  -2.059  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.439   1.137   0.244  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.124   0.060   1.441  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.370  -0.765  -2.416  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.837  -1.625  -2.190  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.790   0.147  -2.114  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.258  -2.844  -1.068  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.177  -2.636   0.772  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.516  -2.004  -0.177  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.557  -3.302  -0.181  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.596  -3.983   0.746  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.670  -3.342   1.780  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.037   1.343   2.014  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.121   0.119   2.691  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.348   2.041  -0.308  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.922   2.775  -2.024  1.00  0.00           H  
HETATM   49  H25 UNL     1       6.977   0.639   0.005  1.00  0.00           H  
HETATM   50  H26 UNL     1       0.377   0.746   0.714  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    5
CONECT    3   28   29   30
CONECT    4   31   32   33
CONECT    5    6   34   35
CONECT    6    7    8    9
CONECT    7   36   37   38
CONECT    8   39   40   41
CONECT    9   10   10   24
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   14
CONECT   13   44
CONECT   14   15   24   24
CONECT   15   16   45   46
CONECT   16   17   17   22
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   21
CONECT   21   22   22   49
CONECT   22   23
CONECT   24   50
END

HMDB0250345
     RDKit          3D
Clofoctol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.5783    2.0485    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.8518    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.0801    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    1.5273   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727    0.2640    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.8812   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -0.7181   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -2.1488   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.2473    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -2.5638    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -2.9423    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.9585    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3983   -2.3859    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.6537    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.4799    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    0.9193    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    1.7328   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.1477   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.7681   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    2.2740   -2.3644 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9686   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    0.5503    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -0.3616    2.2308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5944   -0.3104    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.5672    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692    1.6781    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    2.7441    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5712    0.8125    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1461   -0.4051   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7061   -0.5622    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456    2.4418   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    1.9019   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997    0.8748   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391    1.1369    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.0595    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.7652   -2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.6250   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.1470   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578   -2.8440   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.6356    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -2.0042   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -3.3019   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -3.9834    0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695   -3.3419    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    1.3430    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.1187    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    2.0413   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    2.7749   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    0.6394    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    0.7464    0.7137 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 14 24  2  0
 24  9  1  0
 22 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 21 49  1  0
 24 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octofene	Kegg
Clofoctol	MeSH

Chemical Formula

C₂₁H₂₆Cl₂O

Average Molecular Weight

365.34

Monoisotopic Molecular Weight

364.1360709

IUPAC Name

2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

Traditional Name

clofoctol

CAS Registry Number

Not Available

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1

InChI Identifier

InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

InChI Key

HQVZOORKDNCGCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
1,3-dichlorobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250345)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.62	ALOGPS
logP	7.99	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.28 m³·mol⁻¹	ChemAxon
Polarizability	39.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.118	30932474
DeepCCS	[M-H]-	190.72	30932474
DeepCCS	[M-2H]-	224.853	30932474
DeepCCS	[M+Na]+	200.427	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clofoctol	CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1	3514.8	Standard polar	33892256
Clofoctol	CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1	2542.3	Standard non polar	33892256
Clofoctol	CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1	2603.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clofoctol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-2092000000-6a2104900110b8bcc1c7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofoctol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofoctol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clofoctol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 10V, Positive-QTOF	splash10-014i-0059000000-a92d6795c34c458ea4b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 20V, Positive-QTOF	splash10-014i-0249000000-8dee63995379a45ce993	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 40V, Positive-QTOF	splash10-0f6t-1950000000-76f10a9548593f642a3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 10V, Negative-QTOF	splash10-03di-0009000000-014da33305433225de6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 20V, Negative-QTOF	splash10-03di-0009000000-3258abc549f609573c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 40V, Negative-QTOF	splash10-03fu-1239000000-944ee7f65887795124e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 10V, Positive-QTOF	splash10-014i-0019000000-c2134d4003cc5f91e4ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 20V, Positive-QTOF	splash10-0a4i-9535000000-6791cc1b5c3d8a2baec7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 40V, Positive-QTOF	splash10-052b-9561000000-0eba763c8d4274bfd4fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 10V, Negative-QTOF	splash10-03di-0009000000-893e80b4f68e8630f1a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 20V, Negative-QTOF	splash10-03di-0009000000-893e80b4f68e8630f1a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clofoctol 40V, Negative-QTOF	splash10-001l-4579000000-b3c466aa833370106d5e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13237

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2697

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clofoctol

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Clofoctol (HMDB0250345)

MOL for HMDB0250345 (Clofoctol)

3D MOL for HMDB0250345 (Clofoctol)

3D SDF for HMDB0250345 (Clofoctol)

3D-SDF for HMDB0250345 (Clofoctol)

PDB for HMDB0250345 (Clofoctol)

3D PDB for HMDB0250345 (Clofoctol)

SMILES for HMDB0250345 (Clofoctol)

INCHI for HMDB0250345 (Clofoctol)

Structure for HMDB0250345 (Clofoctol)

3D Structure for HMDB0250345 (Clofoctol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra