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Showing NP-Card for 2-chloro-6-(methoxymethyl)benzene-1,4-diol (NP0276057)

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Record Information
Version2.0
Created at2022-09-09 00:00:38 UTC
Updated at2022-09-09 00:00:38 UTC
NP-MRD IDNP0276057
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-chloro-6-(methoxymethyl)benzene-1,4-diol
DescriptionCHEMBL255444 belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position. 2-chloro-6-(methoxymethyl)benzene-1,4-diol is found in Penicillium solitum. Based on a literature review very few articles have been published on CHEMBL255444.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)


  Mrv1652309092202002D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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 O   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
   -0.7145   -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
   -0.7145    1.2375    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.3722    0.7941    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.8327    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.3746   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -0.2354   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.9841    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.0927    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    2.3209    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    0.0176   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -1.1913   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -2.5878   -0.8268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -1.3145   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -2.5699   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    1.8170    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.0852    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220    0.5464   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.1997    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.7344   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.8623    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    3.1073    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    0.1067   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -3.3594   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
 12 21  1  0
M  END
Download

3D SDF for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)


  Mrv1652309092202002D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    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 O   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
   -0.7145   -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
   -0.7145    1.2375    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=CC(O)=CC(Cl)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO3/c1-12-4-5-2-6(10)3-7(9)8(5)11/h2-3,10-11H,4H2,1H3

> <INCHI_KEY>
IOIPLIMWDHKVPG-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO3

> <MOLECULAR_WEIGHT>
188.61

> <EXACT_MASS>
188.0240218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.015574793961505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-(methoxymethyl)benzene-1,4-diol

> <JCHEM_LOGP>
1.8459365853333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.413871085111436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.01369149480493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.133012673603587

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
46.3917

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(methoxymethyl)benzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)

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PDB for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)
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SMILES for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)
COCC1=CC(O)=CC(Cl)=C1O
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INCHI for NP0276057 (2-chloro-6-(methoxymethyl)benzene-1,4-diol)
InChI=1S/C8H9ClO3/c1-12-4-5-2-6(10)3-7(9)8(5)11/h2-3,10-11H,4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H9ClO3
Average Mass188.6100 Da
Monoisotopic Mass188.02402 Da
IUPAC Name2-chloro-6-(methoxymethyl)benzene-1,4-diol
Traditional Name2-chloro-6-(methoxymethyl)benzene-1,4-diol
CAS Registry NumberNot Available
SMILES
COCC1=CC(O)=CC(Cl)=C1O
InChI Identifier
InChI=1S/C8H9ClO3/c1-12-4-5-2-6(10)3-7(9)8(5)11/h2-3,10-11H,4H2,1H3
InChI KeyIOIPLIMWDHKVPG-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
Penicillium solitumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-dihydroxy-2-halobenzenoids. These are aromatic compounds containing a 1,-2-dihydroxybenzene moiety, which carries an halogen atom at the ring 2-position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub Class1,4-dihydroxy-2-halobenzenoids  
Direct Parent1,4-dihydroxy-2-halobenzenoids  
Alternative Parents
Substituents
  • 1,4-dihydroxy-2-halobenzenoid
    • 

  • Benzylether
    • 

  • Chlorohydroquinone
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • Hydroquinone
    • 

  • 3-chlorophenol
    • 

  • 2-chlorophenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen 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
logP1.85ChemAxon
pKa (Strongest Acidic)8.01ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.39 m³·mol⁻¹ChemAxon
Polarizability18.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23314667  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24770578  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]