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Showing NP-Card for 2,3-dimethylhydroquinone (NP0237012)

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Record Information
Version2.0
Created at2022-09-06 20:02:53 UTC
Updated at2022-09-06 20:02:53 UTC
NP-MRD IDNP0237012
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dimethylhydroquinone
Description2,3-Dimethylhydroquinone belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4. 2,3-Dimethylhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,3-dimethylhydroquinone is found in Paeonia lactiflora. 2,3-Dimethylhydroquinone is a potentially toxic compound.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0237012 (2,3-dimethylhydroquinone)


  Mrv0541 09071422382D          

 10 10  0  0  0  0            999 V2000
   -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
    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
    0.0000    0.8250    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
    0.7145   -1.2375    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0237012 (2,3-dimethylhydroquinone)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.6045    2.0292    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    0.5576    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -0.1831   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.4642   -0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.5693   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -2.1501   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -1.3956   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -2.0035   -0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.0535    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.8194    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    2.3589    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.2730    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    2.5556   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -0.0049   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -2.1800   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -3.2293   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -1.4040    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.8564   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.8392    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638    0.4198    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  9  2  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
  8 17  1  0
  6 16  1  0
  5 15  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0237012 (2,3-dimethylhydroquinone)


  Mrv0541 09071422382D          

 10 10  0  0  0  0            999 V2000
   -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
    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
    0.0000    0.8250    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
    0.7145   -1.2375    0.0000 O   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
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9-10H,1-2H3

> <INCHI_KEY>
BXJGUBZTZWCMEX-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.715525136389063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethylbenzene-1,4-diol

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.3929579513333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.983660668039262

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159654646206208

> <JCHEM_PKA_STRONGEST_BASIC>
-5.873265174885689

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
40.1022

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-benzenediol, 2,3-dimethyl-

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0237012 (2,3-dimethylhydroquinone)

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PDB for NP0237012 (2,3-dimethylhydroquinone)
HEADER    PROTEIN                                 07-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-14         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   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       0.000  -0.000   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    2    5    8                                                  
CONECT    7    3    5    9                                                  
CONECT    8    4    6   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0237012 (2,3-dimethylhydroquinone)
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SMILES for NP0237012 (2,3-dimethylhydroquinone)
CC1=C(C)C(O)=CC=C1O
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INCHI for NP0237012 (2,3-dimethylhydroquinone)
InChI=1S/C8H10O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9-10H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H10O2
Average Mass138.1638 Da
Monoisotopic Mass138.06808 Da
IUPAC Name2,3-dimethylbenzene-1,4-diol
Traditional Name1,4-benzenediol, 2,3-dimethyl-
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(O)=CC=C1O
InChI Identifier
InChI=1S/C8H10O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9-10H,1-2H3
InChI KeyBXJGUBZTZWCMEX-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
Paeonia lactifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinones. Hydroquinones are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentHydroquinones  
Alternative Parents
Substituents
  • O-xylene
    • 

  • Xylene
    • 

  • O-cresol
    • 

  • M-cresol
    • 

  • Hydroquinone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP1.22ALOGPS
logP2.39ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.1 m³·mol⁻¹ChemAxon
Polarizability14.72 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 Compound69100  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]