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Showing NP-Card for 3-chloro-5-(hydroxymethyl)benzene-1,2-diol (NP0196965)

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Record Information
Version2.0
Created at2022-09-04 15:08:47 UTC
Updated at2022-09-04 15:08:47 UTC
NP-MRD IDNP0196965
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-chloro-5-(hydroxymethyl)benzene-1,2-diol
Description3-Chloro-5-(hydroxymethyl)benzene-1,2-diol belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring. 3-Chloro-5-(hydroxymethyl)benzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)


  Mrv1533004201505202D          

 11 11  0  0  0  0            999 V2000
    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
    0.7145   -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 NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9175    1.1866    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.0266   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -0.0003   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -1.0881   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -1.0895   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -2.1675   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    0.0615    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    0.0689    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.1654    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    2.5874    1.0252 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.1416    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    1.1708    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -0.8271    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -0.1075   -1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.9706   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -3.0225   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.9060    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    2.0114    0.6452 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
  2 13  1  0
  2 14  1  0
  4 15  1  0
  6 16  1  0
  8 17  1  0
 11 18  1  0
M  END
Download

3D SDF for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)


  Mrv1533004201505202D          

 11 11  0  0  0  0            999 V2000
    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
    0.7145   -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>
NP0196965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(O)=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2

> <INCHI_KEY>
KOJWRBCRDKOJEY-UHFFFAOYSA-N

> <FORMULA>
C7H7ClO3

> <MOLECULAR_WEIGHT>
174.58

> <EXACT_MASS>
174.0083718

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.926482414358919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloro-5-(hydroxymethyl)benzene-1,2-diol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.2028100816666667

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.671160547011294

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.048580438457623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858680472722451

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
41.64049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-(hydroxymethyl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)

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PDB for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+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 NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)
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SMILES for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)
OCC1=CC(O)=C(O)C(Cl)=C1
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INCHI for NP0196965 (3-chloro-5-(hydroxymethyl)benzene-1,2-diol)
InChI=1S/C7H7ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H7ClO3
Average Mass174.5800 Da
Monoisotopic Mass174.00837 Da
IUPAC Name3-chloro-5-(hydroxymethyl)benzene-1,2-diol
Traditional Name3-chloro-5-(hydroxymethyl)benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC1=CC(O)=C(O)C(Cl)=C1
InChI Identifier
InChI=1S/C7H7ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2
InChI KeyKOJWRBCRDKOJEY-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-chlorocatechols. These are chlorocatechols with the chlorine atom attached at position C3 of the benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct Parent3-chlorocatechols  
Alternative Parents
Substituents
  • 3-chlorocatechol
    • 

  • Benzyl alcohol
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • 3-chlorophenol
    • 

  • 2-chlorophenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Primary alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • 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
logP1.05ALOGPS
logP1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.05ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.64 m³·mol⁻¹ChemAxon
Polarizability15.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound10419684  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]