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Showing NP-Card for 2,6-dichloro-4-methoxyphenol (NP0296530)

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Record Information
Version2.0
Created at2022-09-10 06:09:45 UTC
Updated at2022-09-10 06:09:45 UTC
NP-MRD IDNP0296530
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-dichloro-4-methoxyphenol
Description2,6-Dichloro-4-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-dichloro-4-methoxyphenol is found in Russula subnigricans. 2,6-Dichloro-4-methoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0296530 (2,6-dichloro-4-methoxyphenol)


  Mrv1533004231523332D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 O   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 Cl  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for NP0296530 (2,6-dichloro-4-methoxyphenol)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0472    0.3708    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413   -0.5828    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.3258    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -1.3925   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.2284   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -2.6337   -0.2264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    0.0483   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.2280   -0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.1299   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    2.7348    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    0.9506    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    1.3689   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.4868    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655    0.0327   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -2.4197   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -0.5798   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221    1.8118    0.1012 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
  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  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  8 16  1  0
 11 17  1  0
M  END
Download

3D SDF for NP0296530 (2,6-dichloro-4-methoxyphenol)


  Mrv1533004231523332D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434   -0.4125    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
    0.7145   -1.2375    0.0000 O   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 Cl  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(Cl)=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3

> <INCHI_KEY>
VMZNOEKGSGWAQS-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2O2

> <MOLECULAR_WEIGHT>
193.02

> <EXACT_MASS>
191.9744848

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08239219871258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dichloro-4-methoxyphenol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.7200985813333336

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.952800795703354

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826122793040031

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.1117

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-4-methoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0296530 (2,6-dichloro-4-methoxyphenol)

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PDB for NP0296530 (2,6-dichloro-4-methoxyphenol)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0296530 (2,6-dichloro-4-methoxyphenol)
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SMILES for NP0296530 (2,6-dichloro-4-methoxyphenol)
COC1=CC(Cl)=C(O)C(Cl)=C1
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INCHI for NP0296530 (2,6-dichloro-4-methoxyphenol)
InChI=1S/C7H6Cl2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H6Cl2O2
Average Mass193.0200 Da
Monoisotopic Mass191.97448 Da
IUPAC Name2,6-dichloro-4-methoxyphenol
Traditional Name2,6-dichloro-4-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC(Cl)=C(O)C(Cl)=C1
InChI Identifier
InChI=1S/C7H6Cl2O2/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
InChI KeyVMZNOEKGSGWAQS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Russula subnigricansLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • 4-alkoxyphenol
    • 

  • Anisole
    • 

  • 1,3-dichlorobenzene
    • 

  • 2-halophenol
    • 

  • Phenoxy compound
    • 

  • 2-chlorophenol
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Halobenzene
    • 

  • Alkyl aryl ether
    • 

  • Chlorobenzene
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.11ALOGPS
logP2.72ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)6.95ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.11 m³·mol⁻¹ChemAxon
Polarizability17.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11735682  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]