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Showing metabocard for 1,2-Dichlorobenzene (HMDB0244067)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:15:41 UTC
Update Date2021-09-26 22:51:32 UTC
HMDB IDHMDB0244067
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dichlorobenzene
Description1,2-Dichlorobenzene, also known as O-dichlorobenzol or ODB, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 1,2-Dichlorobenzene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1,2-Dichlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dichlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dichlorobenzene 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 HMDB0244067 (1,2-Dichlorobenzene)


  Mrv0541 02241204182D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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 C   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
  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
M  END
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3D MOL for HMDB0244067 (1,2-Dichlorobenzene)

HMDB0244067
     RDKit          3D
1,2-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6749   -1.4094    0.1913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.6126    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.3883    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.7568    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.6195   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.3599   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.7559   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    1.6498   -0.0430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -2.4710    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -1.3470    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.1570   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    2.4429   -0.1898 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0244067 (1,2-Dichlorobenzene)


  Mrv0541 02241204182D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 Cl  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 C   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
  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
M  END
> <DATABASE_ID>
HMDB0244067

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

> <INCHI_KEY>
RFFLAFLAYFXFSW-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.143467804157192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244067 (1,2-Dichlorobenzene)

HMDB0244067
     RDKit          3D
1,2-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6749   -1.4094    0.1913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -0.6126    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.3883    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.7568    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301    0.6195   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    1.3599   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.7559   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    1.6498   -0.0430 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -2.4710    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -1.3470    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792    1.1570   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    2.4429   -0.1898 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0244067 (1,2-Dichlorobenzene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244067 (1,2-Dichlorobenzene)

COMPND    HMDB0244067
HETATM    1 CL1  UNL     1       2.675  -1.409   0.191  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.103  -0.613   0.081  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.056  -1.388   0.103  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.280  -0.757   0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.330   0.620  -0.089  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.165   1.360  -0.108  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.066   0.756  -0.023  1.00  0.00           C  
HETATM    8 CL2  UNL     1       2.572   1.650  -0.043  1.00  0.00          CL  
HETATM    9  H1  UNL     1       0.049  -2.471   0.188  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.186  -1.347   0.032  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.279   1.157  -0.160  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.168   2.443  -0.190  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4    9
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8
END
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SMILES for HMDB0244067 (1,2-Dichlorobenzene)

ClC1=CC=CC=C1Cl
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INCHI for HMDB0244067 (1,2-Dichlorobenzene)

InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DichlorbenzeneChEBI
2-DichlorobenzeneChEBI
O-DichlorbenzeneChEBI
O-DichlorbenzolChEBI
O-DichlorobenzeneChEBI
O-DichlorobenzolChEBI
ODBChEBI
ODCBChEBI
Ortho-dichlorobenzeneChEBI
OrthodichlorobenzolChEBI
Chemical FormulaC6H4Cl2
Average Molecular Weight147.002
Monoisotopic Molecular Weight145.969005542
IUPAC Name1,2-dichlorobenzene
Traditional Nameo-dichlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC=C1Cl
InChI Identifier
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI KeyRFFLAFLAYFXFSW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,2-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.45ALOGPS
logP3.18ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability13.14 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]+125.45530932474
DeepCCS[M-H]-123.06530932474
DeepCCS[M-2H]-159.38230932474
DeepCCS[M+Na]+134.08430932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-116.632859911
AllCCS[M+Na-2H]-119.132859911
AllCCS[M+HCOO]-121.732859911

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, 2022.5.19 minutes32390414
Predicted by Siyang on May 30, 202217.7365 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2100.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid734.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid290.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid550.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid349.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid703.0 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 Acid743.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)519.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1433.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid610.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1460.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid590.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid538.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate787.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA408.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water230.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-DichlorobenzeneClC1=CC=CC=C1Cl1513.8Standard polar33892256
1,2-DichlorobenzeneClC1=CC=CC=C1Cl1009.6Standard non polar33892256
1,2-DichlorobenzeneClC1=CC=CC=C1Cl1034.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-4900000000-ed22e3b3735c8f8860002021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-2900000000-6f733f1aa31b3d6188f12014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Positive-QTOFsplash10-0002-0900000000-52c3bd8205a4f0ead1562016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Positive-QTOFsplash10-0002-0900000000-e30f3ac9da5390f16fd02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Positive-QTOFsplash10-0002-2900000000-17e9afe7ecc2c63e69a02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Negative-QTOFsplash10-0006-0900000000-a7f5c62ca76e663844272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Negative-QTOFsplash10-0006-0900000000-a7f5c62ca76e663844272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Negative-QTOFsplash10-0006-2900000000-9a277937df8ee460120e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Positive-QTOFsplash10-0002-0900000000-a9d440f8a98d9647aefb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Positive-QTOFsplash10-0002-0900000000-b4e7aaf058572214ab342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Positive-QTOFsplash10-0002-4900000000-66deb994ab1f5d98c9202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 10V, Negative-QTOFsplash10-0006-0900000000-49a9c8d124e4edc0341a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 20V, Negative-QTOFsplash10-0006-0900000000-49a9c8d124e4edc0341a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dichlorobenzene 40V, Negative-QTOFsplash10-000x-5900000000-2f0e2dd918e51872d2492021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID13837988
KEGG Compound IDC14328
BioCyc IDO-DICHLOROBENZENE
BiGG IDNot Available
Wikipedia Link1,2-Dichlorobenzene
METLIN IDNot Available
PubChem Compound7239
PDB IDNot Available
ChEBI ID35290
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1145461
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 ]