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Showing metabocard for Pentachloroanisole (HMDB0256245)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:34:23 UTC
Update Date2021-09-26 23:11:45 UTC
HMDB IDHMDB0256245
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentachloroanisole
Description1,2,3,4,5-pentachloro-6-methoxybenzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1,2,3,4,5-pentachloro-6-methoxybenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentachloroanisole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentachloroanisole 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 HMDB0256245 (Pentachloroanisole)

  Mrv1572004191602112D          

 13 13  0  0  0  0            999 V2000
   -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
    0.7145    1.2375    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
    0.0000    0.8250    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
    2.1434    1.2375    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 Cl  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   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
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3D MOL for HMDB0256245 (Pentachloroanisole)

HMDB0256245
     RDKit          3D
Pentachloroanisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6960   -0.2059   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.1008   -1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0022   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2123   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    2.6598   -0.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.2993    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    2.8815    0.6282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.1611    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.2665    1.2024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.0575    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -2.5272    0.5229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -1.1308   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -2.6799   -0.7025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1894    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.3260   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.2916    0.0151 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
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3D SDF for HMDB0256245 (Pentachloroanisole)

  Mrv1572004191602112D          

 13 13  0  0  0  0            999 V2000
   -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
    0.7145    1.2375    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
    0.0000    0.8250    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
    2.1434    1.2375    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 Cl  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   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256245

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3

> <INCHI_KEY>
BBABSCYTNHOKOG-UHFFFAOYSA-N

> <FORMULA>
C7H3Cl5O

> <MOLECULAR_WEIGHT>
280.35

> <EXACT_MASS>
277.8626532

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
22.45753892158452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-methoxybenzene

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.835797932

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.944502585739365

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
56.5452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentachloroanisole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256245 (Pentachloroanisole)

HMDB0256245
     RDKit          3D
Pentachloroanisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6960   -0.2059   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.1008   -1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.0022   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.2123   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    2.6598   -0.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.2993    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623    2.8815    0.6282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.1611    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    0.2665    1.2024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -1.0575    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -2.5272    0.5229 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -1.1308   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -2.6799   -0.7025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    0.1894    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.3260   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -1.2916    0.0151 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
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PDB for HMDB0256245 (Pentachloroanisole)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4    8                                                  
CONECT    3    2    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    7   11                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    1    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256245 (Pentachloroanisole)

COMPND    HMDB0256245
HETATM    1  C1  UNL     1       2.696  -0.206  -0.163  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.634  -0.101  -1.112  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.352  -0.002  -0.572  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.227   1.212  -0.267  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.721   2.660  -0.588  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -1.497   1.299   0.268  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -2.162   2.881   0.628  1.00  0.00          CL  
HETATM    8  C5  UNL     1      -2.248   0.161   0.523  1.00  0.00           C  
HETATM    9 CL3  UNL     1      -3.861   0.266   1.202  1.00  0.00          CL  
HETATM   10  C6  UNL     1      -1.679  -1.057   0.222  1.00  0.00           C  
HETATM   11 CL4  UNL     1      -2.581  -2.527   0.523  1.00  0.00          CL  
HETATM   12  C7  UNL     1      -0.410  -1.131  -0.312  1.00  0.00           C  
HETATM   13 CL5  UNL     1       0.333  -2.680  -0.703  1.00  0.00          CL  
HETATM   14  H1  UNL     1       2.392   0.189   0.835  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.605   0.326  -0.501  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.932  -1.292   0.015  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5    6
CONECT    6    7    8    8
CONECT    8    9   10
CONECT   10   11   12   12
CONECT   12   13
END
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SMILES for HMDB0256245 (Pentachloroanisole)

COC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0256245 (Pentachloroanisole)

InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PentachloroanisoleMeSH
Chemical FormulaC7H3Cl5O
Average Molecular Weight280.35
Monoisotopic Molecular Weight277.8626532
IUPAC Name1,2,3,4,5-pentachloro-6-methoxybenzene
Traditional Namepentachloroanisole
CAS Registry NumberNot Available
SMILES
COC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C7H3Cl5O/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
InChI KeyBBABSCYTNHOKOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14993
KEGG Compound IDNot Available
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 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 ]