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Showing metabocard for Chloroxylenol (HMDB0246387)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:40 UTC
Update Date2021-09-26 22:55:26 UTC
HMDB IDHMDB0246387
Secondary Accession NumbersNone
Metabolite Identification
Common NameChloroxylenol
DescriptionChloroxylenol, also known as benzytol or dettol, belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. Based on a literature review a significant number of articles have been published on Chloroxylenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chloroxylenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chloroxylenol 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 HMDB0246387 (Chloroxylenol)

  Mrv1533004251517532D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246387 (Chloroxylenol)

HMDB0246387
     RDKit          3D
Chloroxylenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5481   -0.9671    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3141    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.0666    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.7537    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    3.1408    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0041    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3771    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.1292   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.0114    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.7562   -0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.6892    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -2.0535   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -0.5165   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    1.6927    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    3.5865   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.5528    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -0.6585   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.1404    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.1839   -0.2850 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0246387 (Chloroxylenol)

  Mrv1533004251517532D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <INCHI_KEY>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO

> <MOLECULAR_WEIGHT>
156.61

> <EXACT_MASS>
156.0341926

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.03972108163767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3,5-dimethylphenol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.3005679493333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.205083870845058

> <JCHEM_PKA_STRONGEST_BASIC>
-6.261483911966361

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.9261

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dettol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246387 (Chloroxylenol)

HMDB0246387
     RDKit          3D
Chloroxylenol
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5481   -0.9671    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3141    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.0666    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0455    1.7537    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254    3.1408    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.0041    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3771    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.1292   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -1.0114    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -2.7562   -0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.6892    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775   -2.0535   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -0.5165   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0496    1.6927    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    3.5865   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.5528    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394   -0.6585   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.1404    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.1839   -0.2850 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0246387 (Chloroxylenol)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246387 (Chloroxylenol)

COMPND    HMDB0246387
HETATM    1  C1  UNL     1      -2.548  -0.967   0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.213  -0.314   0.053  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.153   1.067   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.046   1.754   0.066  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.125   3.141   0.086  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.221   1.004   0.036  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.207  -0.377   0.015  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.488  -1.129  -0.017  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.027  -1.011   0.024  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -0.062  -2.756  -0.003  1.00  0.00          CL  
HETATM   11  H1  UNL     1      -3.090  -0.689   1.009  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.477  -2.053  -0.021  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.180  -0.517  -0.757  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.050   1.693   0.097  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.136   3.586  -0.843  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.173   1.553   0.030  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.239  -0.659  -0.671  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.870  -1.140   1.046  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.296  -2.184  -0.285  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15
CONECT    6    7   16
CONECT    7    8    9    9
CONECT    8   17   18   19
CONECT    9   10
END
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SMILES for HMDB0246387 (Chloroxylenol)

CC1=CC(O)=CC(C)=C1Cl
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INCHI for HMDB0246387 (Chloroxylenol)

InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H9ClO
Average Molecular Weight156.61
Monoisotopic Molecular Weight156.0341926
IUPAC Name4-chloro-3,5-dimethylphenol
Traditional Namedettol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=CC(C)=C1Cl
InChI Identifier
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChI KeyOSDLLIBGSJNGJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassCresols
Direct ParentMeta cresols
Alternative Parents
Substituents
  • M-xylene
  • Xylene
  • 4-chlorophenol
  • M-cresol
  • 4-halophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDDB11121
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21106017
KEGG Compound IDC14715
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloroxylenol
METLIN IDNot Available
PubChem Compound2723
PDB IDNot Available
ChEBI ID34393
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1200891
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 ]