Np mrd loader

Showing NP-Card for 2-Hydroxyfluorene (NP0339203)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 20:23:16 UTC
Updated at2024-09-11 20:23:17 UTC
NP-MRD IDNP0339203
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxyfluorene
Description2-Hydroxyfluorene, also known as fluoren-2-ol, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 2-Hydroxyfluorene is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hydroxyfluorene is a potentially toxic compound. It has been found in urine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339203 (2-Hydroxyfluorene)


  Mrv1652303102016502D          

 14 16  0  0  0  0            999 V2000
    7.8614   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -8.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -6.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -8.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -8.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -7.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -7.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -6.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073   -6.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for NP0339203 (2-Hydroxyfluorene)

Download
3D SDF for NP0339203 (2-Hydroxyfluorene)

  Mrv1652303102016502D          

 14 16  0  0  0  0            999 V2000
    7.8614   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -8.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -6.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -8.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -7.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -8.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459   -6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1309   -7.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461   -8.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9815   -6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   -6.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -7.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -6.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073   -6.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C=C1)C1=CC=CC=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2

> <INCHI_KEY>
ZDOIAPGLORMKTR-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.417019573568474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-2-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4354540673333336

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.029402726085067

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.921013730302176

> <JCHEM_PKA_STRONGEST_BASIC>
-5.486169706248561

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.8543

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyfluorene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0339203 (2-Hydroxyfluorene)
Download
PDB for NP0339203 (2-Hydroxyfluorene)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      14.675 -13.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.675 -15.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.341 -12.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.341 -15.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.007 -13.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.007 -15.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.139 -13.023   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.044 -14.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.139 -15.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.765 -11.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.297 -11.455   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.576 -14.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.202 -12.701   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.734 -12.540   0.000  0.00  0.00           O+0
CONECT    1    3    7    2                                                  
CONECT    2    4    1    9                                                  
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5                                                       
CONECT    7    1   10    8                                                  
CONECT    8    9    7   12                                                  
CONECT    9    2    8                                                       
CONECT   10    7   11                                                       
CONECT   11   10   13                                                       
CONECT   12    8   13                                                       
CONECT   13   11   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

Download
3D PDB for NP0339203 (2-Hydroxyfluorene)
Download
SMILES for NP0339203 (2-Hydroxyfluorene)
OC1=CC2=C(C=C1)C1=CC=CC=C1C2
Download
INCHI for NP0339203 (2-Hydroxyfluorene)
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
Download
View in JSmol
Synonyms
ValueSource
Fluoren-2-olKegg
2-FluorenolHMDB
2-Hydroxy fluoreneHMDB
9H-Fluoren-2-olHMDB
Chemical FormulaC13H10O
Average Mass182.2179 Da
Monoisotopic Mass182.07316 Da
IUPAC Name9H-fluoren-2-ol
Traditional Name2-hydroxyfluorene
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(C=C1)C1=CC=CC=C1C2
InChI Identifier
InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
InChI KeyZDOIAPGLORMKTR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassFluorenes  
Sub ClassNot Available
Direct ParentFluorenes  
Alternative Parents
Substituents
  • Fluorene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP3.45ALOGPS
logP3.44ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013163  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029318  
KNApSAcK IDNot Available
Chemspider ID68072  
KEGG Compound IDC14460  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorenol  
METLIN IDNot Available
PubChem Compound75547  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available