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Showing metabocard for Pentachlorophenol (HMDB0041974)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-13 11:51:03 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041974
Secondary Accession Numbers
  • HMDB41974
Metabolite Identification
Common NamePentachlorophenol
DescriptionPentachlorophenol, also known as PCP or chlorophen, belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. Pentachlorophenol exists in all living organisms, ranging from bacteria to humans. Pentachlorophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Pentachlorophenol is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on Pentachlorophenol.
Structure
Data?1563863719
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041974 (Pentachlorophenol)


  Mrv0541 09051417102D          

 12 12  0  0  0  0            999 V2000
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  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
M  END
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3D MOL for HMDB0041974 (Pentachlorophenol)

HMDB0041974
     RDKit          3D
Pentachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.9396   -2.3836    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -1.1042    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.0306    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.1560    0.2392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.2864   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    2.7083   -0.0992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.4582   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    3.0653   -0.3675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.3261   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.5445   -0.2962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.9270    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.3513    0.0458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -2.4973    0.3612 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
M  END
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3D SDF for HMDB0041974 (Pentachlorophenol)


  Mrv0541 09051417102D          

 12 12  0  0  0  0            999 V2000
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  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
M  END
> <DATABASE_ID>
HMDB0041974

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <INCHI_KEY>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

> <FORMULA>
C6HCl5O

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
263.847003189

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
20.51287694429776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentachlorophenol

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.689903876

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.982652364488855

> <JCHEM_PKA_STRONGEST_BASIC>
-8.45473357950942

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
52.0629

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permite

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041974 (Pentachlorophenol)

HMDB0041974
     RDKit          3D
Pentachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.9396   -2.3836    0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -1.1042    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.0306    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.1560    0.2392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.2864   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    2.7083   -0.0992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.4582   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    3.0653   -0.3675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.3261   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    0.5445   -0.2962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.9270    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -2.3513    0.0458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492   -2.4973    0.3612 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
M  END
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PDB for HMDB0041974 (Pentachlorophenol)

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   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 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0      -1.334   2.310   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  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041974 (Pentachlorophenol)

COMPND    HMDB0041974
HETATM    1  O1  UNL     1      -0.940  -2.384   0.274  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.426  -1.104   0.126  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.208   0.031   0.091  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -2.929  -0.156   0.239  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.650   1.286  -0.058  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -1.676   2.708  -0.099  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.713   1.458  -0.178  1.00  0.00           C  
HETATM    8 CL3  UNL     1       1.410   3.065  -0.367  1.00  0.00          CL  
HETATM    9  C5  UNL     1       1.501   0.326  -0.143  1.00  0.00           C  
HETATM   10 CL4  UNL     1       3.242   0.545  -0.296  1.00  0.00          CL  
HETATM   11  C6  UNL     1       0.934  -0.927   0.006  1.00  0.00           C  
HETATM   12 CL5  UNL     1       1.978  -2.351   0.046  1.00  0.00          CL  
HETATM   13  H1  UNL     1      -1.949  -2.497   0.361  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   12
END
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SMILES for HMDB0041974 (Pentachlorophenol)

OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0041974 (Pentachlorophenol)

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,5,6-PentachlorophenolChEBI
PCPChEBI
1-Hydroxy-2,3,4,5,6-pentachlorobenzeneHMDB
2, 3,4,5,6-PentachlorophenolHMDB
2,3,4,5,6-Pentachlorophenol (acd/name 4.0)HMDB
Chem-tolHMDB
ChlorophenHMDB
Dowicide 7HMDB
Dowicide gHMDB
DurotoxHMDB
FungifenHMDB
Glazd pentaHMDB
Grundier arbezolHMDB
LauxtolHMDB
Lauxtol aHMDB
LiropremHMDB
PCP (Pesticide)HMDB
PenchlorolHMDB
PentaHMDB
Penta-kilHMDB
Pentachloro-phenolHMDB
PentachlorophenateHMDB
Pentachlorophenol pureHMDB
PentaconHMDB
PentasolHMDB
PenwarHMDB
PeratoxHMDB
PermacideHMDB
PermagardHMDB
PermasanHMDB
PermatoxHMDB
PermiteHMDB
Phenol, pentachloro-, pureHMDB
Preventol pHMDB
SantobriteHMDB
SantophenHMDB
Santophen 20HMDB
SinituhoHMDB
Term-i-trolHMDB
Thompson'S wood fixHMDB
WeedoneHMDB
Sodium pentachlorophenateHMDB
Pentachlorophenate, sodiumHMDB
Chemical FormulaC6HCl5O
Average Molecular Weight266.337
Monoisotopic Molecular Weight263.847003189
IUPAC Namepentachlorophenol
Traditional Namepermite
CAS Registry Number87-86-5
SMILES
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI KeyIZUPBVBPLAPZRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-chlorophenols
Alternative Parents
Substituents
  • 4-chlorophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point174 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.014 mg/mL at 25 °CNot Available
LogP5.12Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP4.99ALOGPS
logP4.69ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.98ChemAxon
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.06 m³·mol⁻¹ChemAxon
Polarizability20.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.85430932474
DeepCCS[M-H]-141.36630932474
DeepCCS[M-2H]-176.99430932474
DeepCCS[M+Na]+152.49630932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-122.032859911
AllCCS[M+HCOO]-122.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.35 minutes32390414
Predicted by Siyang on May 30, 202222.3261 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.78 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid253.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2878.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid880.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid344.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid696.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid476.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid916.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1068.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1305.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1737.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid699.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2081.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid731.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid745.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1307.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA605.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water547.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl2852.1Standard polar33892256
PentachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl1677.7Standard non polar33892256
PentachlorophenolOC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl1758.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pentachlorophenol,1TMS,isomer #1C[Si](C)(C)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl1855.9Semi standard non polar33892256
Pentachlorophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl2206.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol EI-B (Non-derivatized)splash10-014i-3590000000-e28db0931c3a64c5acdc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol GC-EI-TOF (Non-derivatized)splash10-006x-8219000000-8910acf1ed3be43cd77b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol GC-EI-TOF (Non-derivatized)splash10-006x-9313000000-9b0f7071c23978d3b1632017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol EI-B (Non-derivatized)splash10-014i-3590000000-e28db0931c3a64c5acdc2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol GC-EI-TOF (Non-derivatized)splash10-006x-8219000000-8910acf1ed3be43cd77b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentachlorophenol GC-EI-TOF (Non-derivatized)splash10-006x-9313000000-9b0f7071c23978d3b1632018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentachlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0090000000-372477d228a07e38fb8c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentachlorophenol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9037000000-c0568714ed7ae07933862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentachlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-3590000000-1be327edcf96b221d5682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-03di-0090000000-c07304b5de53109ffe952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-03di-0090000000-c07304b5de53109ffe952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-03di-0090000000-a2ac24a2b8c95d48eaa92017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-03di-0090000000-f11dce9638967fa2edd62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-03di-0090000000-444986831b0f32a73b6c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QFT , negative-QTOFsplash10-014i-0090000000-5e8d19e4bc541c1b66e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol LC-ESI-QTOF , negative-QTOFsplash10-03di-0090000000-60df94932344c9ac45ca2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 75V, Negative-QTOFsplash10-03di-0090000000-5205c07a823be8027dcb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 90V, Negative-QTOFsplash10-014i-0090000000-5e8d19e4bc541c1b66e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 60V, Negative-QTOFsplash10-03di-0090000000-a2ac24a2b8c95d48eaa92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 30V, Negative-QTOFsplash10-03di-0090000000-41111bd228347e1b53ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 15V, Negative-QTOFsplash10-03di-0090000000-c07304b5de53109ffe952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 60V, Negative-QTOFsplash10-03di-0090000000-65f2bd9ec1d84906a46a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentachlorophenol 75V, Negative-QTOFsplash10-03di-0090000000-444986831b0f32a73b6c2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 10V, Positive-QTOFsplash10-03di-0090000000-fe16cb367a3097b46dce2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 20V, Positive-QTOFsplash10-03di-0090000000-fe16cb367a3097b46dce2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 40V, Positive-QTOFsplash10-03fr-0090000000-a2ad498e1418227155d62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 10V, Negative-QTOFsplash10-03di-0090000000-5ba49a7b3703eabe84812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 20V, Negative-QTOFsplash10-03di-0090000000-3d5f8e3c5b92e6bffb782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 40V, Negative-QTOFsplash10-03di-0090000000-3d5f8e3c5b92e6bffb782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 10V, Negative-QTOFsplash10-03di-0090000000-563e7d9b4b491a60a8282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 20V, Negative-QTOFsplash10-03di-0090000000-563e7d9b4b491a60a8282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 40V, Negative-QTOFsplash10-03di-0090000000-563e7d9b4b491a60a8282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 10V, Positive-QTOFsplash10-03di-0090000000-e7a28a8ea0101bc97aa62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentachlorophenol 20V, Positive-QTOFsplash10-03di-0090000000-e7a28a8ea0101bc97aa62021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.000505 (0.000424-0.000637) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.000743 (0.000586-0.00114) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 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 IDC00007496
Chemspider ID967
KEGG Compound IDC02575
BioCyc IDPENTACHLOROPHENOL
BiGG IDNot Available
Wikipedia LinkPentachlorophenol
METLIN IDNot Available
PubChem Compound992
PDB IDPCI
ChEBI ID17642
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029814
Good Scents IDrw1012311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Baker PB, Carriere Y: Effectiveness of commercial and experimental termite monitors for the desert subterranean termite Heterotermes aureus (Isoptera: Rhinotermitidae) in southern Arizona. J Econ Entomol. 2011 Aug;104(4):1339-42. [PubMed:21882701 ]
  2. Pan J, Yang Y, Geng C, Yeung LW, Cao X, Dai T: Polychlorinated biphenyls, polychlorinated dibenzo-p-dioxins and dibenzofurans in marine and lacustrine sediments from the Shandong Peninsula, China. J Hazard Mater. 2010 Apr 15;176(1-3):274-9. doi: 10.1016/j.jhazmat.2009.11.024. Epub 2009 Nov 11. [PubMed:19959279 ]
  3. Zhou L, Li H, Yu Z, Ren M, Zeng X, Peng P, Sheng G, Fu J: Chlorinated and brominated dibenzo-p-dioxins and dibenzofurans in surface sediment from Taihu Lake, China. J Environ Monit. 2012 Jul;14(7):1935-42. doi: 10.1039/c2em10818f. Epub 2012 May 29. [PubMed:22641387 ]
  4. Xu MX, Yan JH, Lu SY, Li XD, Chen T, Ni MJ, Dai HF, Cen KF: Source identification of PCDD/Fs in agricultural soils near to a Chinese MSWI plant through isomer-specific data analysis. Chemosphere. 2008 Apr;71(6):1144-55. doi: 10.1016/j.chemosphere.2007.10.032. Epub 2008 Feb 14. [PubMed:18279911 ]
  5. Nidasio G, Broglia L, Sozze T: [Quantification of pentachlorophenol in urine by gas chromatography/mass spectrometry with a fragmentographic technic]. G Ital Med Lav. 1985 Jul;7(4):157-61. [PubMed:3836922 ]
  6. Tisch M, Lohmeier A, Schmezer P, Bartsch H, Maier H: [Genotoxic effect of the insecticides pentachlorophenol and lindane on human nasal mucosal epithelium]. Dtsch Med Wochenschr. 2001 Jul 27;126(30):840-4. [PubMed:11512281 ]
  7. Gonczi C, Hollo A, Komaromi S, Molnar J: [Elevated pentachlorphenol in urine following Fungifen therapy]. Orv Hetil. 1991 Feb 17;132(7):361-3. [PubMed:2057200 ]
  8. Kalman DA, Horstman SW: Persistence of tetrachlorophenol and pentachlorophenol in exposed woodworkers. J Toxicol Clin Toxicol. 1983 Jun;20(4):343-52. [PubMed:6655774 ]
  9. Persson Y, Lundstedt S, Oberg L, Tysklind M: Levels of chlorinated compounds (CPs, PCPPs, PCDEs, PCDFs and PCDDs) in soils at contaminated sawmill sites in Sweden. Chemosphere. 2007 Jan;66(2):234-42. Epub 2006 Jul 24. [PubMed:16860850 ]