Np mrd loader

Showing NP-Card for 3-Hydroxymethylphenol (NP0076051)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 21:14:03 UTC
Updated at2022-04-28 21:14:03 UTC
NP-MRD IDNP0076051
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hydroxymethylphenol
Description4-Chloro-3-(hydroxymethyl)phenol belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 3-Hydroxymethylphenol is found in Nigrospora sp. PSU-F5. Based on a literature review very few articles have been published on 4-chloro-3-(hydroxymethyl)phenol.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0076051 (3-Hydroxymethylphenol)


  Mrv1652304282223142D          

 10 10  0  0  0  0            999 V2000
    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
   -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 O   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  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for NP0076051 (3-Hydroxymethylphenol)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.3124   -1.6800    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.3220    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.0215    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.9126   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.5674   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -1.5191   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.7736   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375    1.7494    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    1.3437    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    2.6061    0.4178 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137   -1.7769   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.2238   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.0727    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -1.9629   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.9152    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    1.0636   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    2.8016    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  8 17  1  0
  7 16  1  0
  6 15  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0076051 (3-Hydroxymethylphenol)


  Mrv1652304282223142D          

 10 10  0  0  0  0            999 V2000
    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
   -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 O   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  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076051

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClO2/c8-7-2-1-6(10)3-5(7)4-9/h1-3,9-10H,4H2

> <INCHI_KEY>
ZPNJDGLWSCMYIJ-UHFFFAOYSA-N

> <FORMULA>
C7H7ClO2

> <MOLECULAR_WEIGHT>
158.58

> <EXACT_MASS>
158.0134572

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.925223368896065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-3-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.5063754033333332

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.90268250085111

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.842264158581445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.946058584424608

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
39.6596

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-3-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0076051 (3-Hydroxymethylphenol)

Download
PDB for NP0076051 (3-Hydroxymethylphenol)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0076051 (3-Hydroxymethylphenol)
Download
SMILES for NP0076051 (3-Hydroxymethylphenol)
OCC1=C(Cl)C=CC(O)=C1
Download
INCHI for NP0076051 (3-Hydroxymethylphenol)
InChI=1S/C7H7ClO2/c8-7-2-1-6(10)3-5(7)4-9/h1-3,9-10H,4H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H7ClO2
Average Mass158.5800 Da
Monoisotopic Mass158.01346 Da
IUPAC Name4-chloro-3-(hydroxymethyl)phenol
Traditional Name4-chloro-3-(hydroxymethyl)phenol
CAS Registry NumberNot Available
SMILES
OCC1=C(Cl)C=CC(O)=C1
InChI Identifier
InChI=1S/C7H7ClO2/c8-7-2-1-6(10)3-5(7)4-9/h1-3,9-10H,4H2
InChI KeyZPNJDGLWSCMYIJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nigrospora sp. PSU-F5-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl alcohols  
Direct ParentBenzyl alcohols  
Alternative Parents
Substituents
  • Benzyl alcohol
    • 

  • 4-chlorophenol
    • 

  • 4-halophenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Chlorobenzene
    • 

  • Phenol
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Alcohol
    • 

  • Organohalogen compound
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Aromatic alcohol
    • 

  • 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
logP1.43ALOGPS
logP1.51ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.66 m³·mol⁻¹ChemAxon
Polarizability14.93 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 IDC00038256  
Chemspider ID26520305  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24721530  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References