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Showing metabocard for 2,5-Dichlorophenol (HMDB0041800)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-13 11:39:56 UTC
Update Date2023-02-21 17:28:56 UTC
HMDB IDHMDB0041800
Secondary Accession Numbers
  • HMDB41800
Metabolite Identification
Common Name2,5-Dichlorophenol
Description2,5-Dichlorophenol, also known as 2,5-DCP, belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. 2,5-Dichlorophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2,5-Dichlorophenol.
Structure
Data?1677000536
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041800 (2,5-Dichlorophenol)


  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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    0.0000    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
    0.7145    1.2375    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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0041800 (2,5-Dichlorophenol)

HMDB0041800
     RDKit          3D
2,5-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3423    0.1103   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.0794   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -0.6383   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.6802   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.5865   -1.4132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.0147    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.6888    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.7390    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.6264    1.6665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.3440   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.1563   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0563    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.2325    2.2451 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  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
M  END
Download

3D SDF for HMDB0041800 (2,5-Dichlorophenol)


  Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
    1.4289    0.0000    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    0.0000    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
    0.7145    1.2375    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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041800

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

> <INCHI_KEY>
RANCECPPZPIPNO-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.001

> <EXACT_MASS>
161.963920164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.20067053952974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichlorophenol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.227825308199748

> <JCHEM_PKA_STRONGEST_BASIC>
-7.070236037947947

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041800 (2,5-Dichlorophenol)

HMDB0041800
     RDKit          3D
2,5-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3423    0.1103   -0.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.0794   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -0.6383   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.6802   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146   -1.5865   -1.4132 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.0147    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    0.6888    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.7390    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.6264    1.6665 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -0.3440   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -1.1563   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.0563    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    1.2325    2.2451 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  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  3 11  1  0
  6 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0041800 (2,5-Dichlorophenol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   0.000   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       0.000   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       1.334   2.310   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 Cl   UNK     0       1.334  -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  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041800 (2,5-Dichlorophenol)

COMPND    HMDB0041800
HETATM    1  O1  UNL     1      -2.342   0.110  -0.833  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.045   0.079  -0.325  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.098  -0.638  -1.026  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.211  -0.680  -0.531  1.00  0.00           C  
HETATM    5 CL1  UNL     1       2.415  -1.586  -1.413  1.00  0.00          CL  
HETATM    6  C4  UNL     1       1.536  -0.015   0.635  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.592   0.689   1.316  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.704   0.739   0.838  1.00  0.00           C  
HETATM    9 CL2  UNL     1      -1.967   1.626   1.667  1.00  0.00          CL  
HETATM   10  H1  UNL     1      -2.635  -0.344  -1.659  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.333  -1.156  -1.926  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.567  -0.056   1.012  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.804   1.233   2.245  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    6    6
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9
END
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SMILES for HMDB0041800 (2,5-Dichlorophenol)

OC1=C(Cl)C=CC(Cl)=C1
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INCHI for HMDB0041800 (2,5-Dichlorophenol)

InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-DCPChEBI
2,5-Dichloro-phenolHMDB
2,5-Dichlorophenol (acd/name 4.0)HMDB
2,5-Dichlorophenol, potassium saltHMDB
2,5-Dichlorophenol, sodium saltHMDB
Potassium 2,5-dichlorophenoxideHMDB
Sodium 2,5-dichlorophenoxideHMDB
Chemical FormulaC6H4Cl2O
Average Molecular Weight163.001
Monoisotopic Molecular Weight161.963920164
IUPAC Name2,5-dichlorophenol
Traditional Name2,5-dichlorophenol
CAS Registry Number583-78-8
SMILES
OC1=C(Cl)C=CC(Cl)=C1
InChI Identifier
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChI KeyRANCECPPZPIPNO-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
  • 1,4-dichlorobenzene
  • 3-halophenol
  • 2-halophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aryl chloride
  • Aryl halide
  • 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 location
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point59 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 25 °CNot Available
LogP3.06Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.8 g/LALOGPS
logP3.13ALOGPS
logP2.88ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability14.2 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]+126.13930932474
DeepCCS[M-H]-122.30730932474
DeepCCS[M-2H]-159.65830932474
DeepCCS[M+Na]+135.19830932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+134.132859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-125.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DichlorophenolOC1=C(Cl)C=CC(Cl)=C12138.0Standard polar33892256
2,5-DichlorophenolOC1=C(Cl)C=CC(Cl)=C11174.6Standard non polar33892256
2,5-DichlorophenolOC1=C(Cl)C=CC(Cl)=C11191.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dichlorophenol,1TMS,isomer #1C[Si](C)(C)OC1=CC(Cl)=CC=C1Cl1350.7Semi standard non polar33892256
2,5-Dichlorophenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(Cl)=CC=C1Cl1596.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,5-Dichlorophenol EI-B (Non-derivatized)splash10-03di-9400000000-f622342b16fe9e0caff02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,5-Dichlorophenol EI-B (Non-derivatized)splash10-03di-9400000000-f622342b16fe9e0caff02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-698cd652a8688c0f8d6c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichlorophenol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9640000000-f10f760446e6723837252017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dichlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-8900000000-8edca1bfc81a8b7531b62014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 75V, Negative-QTOFsplash10-00dr-6900000000-ba27a22556fc0b5227a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 60V, Negative-QTOFsplash10-0229-1900000000-90ec906126c55c2b0ed82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 15V, Negative-QTOFsplash10-03di-0900000000-970fcf9bc78b2e0908e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 60V, Positive-QTOFsplash10-0229-1900000000-61d11c6991e43a8055c42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 90V, Positive-QTOFsplash10-001i-9000000000-f6018c770c5e9442c65e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 90V, Negative-QTOFsplash10-000i-9400000000-7e5af26a075393c834592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 45V, Negative-QTOFsplash10-03di-0900000000-288137ca4e1708039a762021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 75V, Positive-QTOFsplash10-001i-9100000000-728df1b61fb336defed02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 45V, Positive-QTOFsplash10-001i-9100000000-7d698141859118d007732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 15V, Positive-QTOFsplash10-001i-9100000000-b06b420686a4dc6e4fe32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2,5-Dichlorophenol 30V, Positive-QTOFsplash10-001i-9200000000-06071826a250ba5266142021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 10V, Positive-QTOFsplash10-03di-0900000000-73be9ffb1ba55381c2f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 20V, Positive-QTOFsplash10-03di-0900000000-6342e377b3347794fd892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 40V, Positive-QTOFsplash10-01t9-3900000000-80fe5112a317b74958a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 10V, Negative-QTOFsplash10-03di-0900000000-5c4805aee5696b8782412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 20V, Negative-QTOFsplash10-03di-0900000000-03baef9ee9ae9520817a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 40V, Negative-QTOFsplash10-0229-1900000000-d3bb47c87bc4d9bc6a202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 10V, Positive-QTOFsplash10-03di-0900000000-a49334e31bb2d91d51e22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 20V, Positive-QTOFsplash10-03di-2900000000-6486ec4c7cbdbd3fe96a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 40V, Positive-QTOFsplash10-001j-9500000000-fc89090b7e6b564e47172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 10V, Negative-QTOFsplash10-03di-0900000000-a60be7ecf78d14d05b402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 20V, Negative-QTOFsplash10-03di-1900000000-4c72bd2b447f68abd89b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dichlorophenol 40V, Negative-QTOFsplash10-001i-9300000000-836c35292058020641b02021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.00423 (0.00345-0.00517) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.00649 (0.00392-0.0108) 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 IDNot Available
Chemspider ID65
KEGG Compound IDC06602
BioCyc ID25-DICHLOROPHENOL
BiGG IDNot Available
Wikipedia LinkDichlorophenol
METLIN IDNot Available
PubChem Compound66
PDB IDNot Available
ChEBI ID27929
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029793
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available