9-Hydroxyfluorene (CHEM002951)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2014-08-29 04:48:45 UTC
Update Date2016-11-09 01:09:01 UTC
Accession NumberCHEM002951
Identification
Common Name9-Hydroxyfluorene
ClassSmall Molecule
DescriptionThis compound belongs to the family of Fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
Contaminant Sources
  • HMDB Contaminants - Urine
  • T3DB toxins
Contaminant Type
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
9-FluorenolChEBI
9H-Fluoren-9-olChEBI
Diphenylene carbinolChEBI
FluorenolChEBI
Fluoren-9-olHMDB
9-HydroxyfluoreneChEBI
Chemical FormulaC13H10O
Average Molecular Mass182.218 g/mol
Monoisotopic Mass182.073 g/mol
CAS Registry Number1689-64-1
IUPAC Name9H-fluoren-9-ol
Traditional Namefluorenol
SMILESOC1C2=CC=CC=C2C2=CC=CC=C12
InChI IdentifierInChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H
InChI KeyAFMVESZOYKHDBJ-UHFFFAOYSA-N
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.43 g/LALOGPS
logP2.58ALOGPS
logP2.66ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.23 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-1900000000-dccfe9b613dc6642476fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dr-9160000000-c369bb00fb37c29fcad7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-83aa95b5df3ce2e3fa8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-861242999154b77c5d7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1900000000-b47a2bd5f791296a4f02Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-519429154380f02121baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-470da991e68feb9e0031Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-58bbb42e405f64268aecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-0900000000-e90626a3c2faac0a2638Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-d5b3dbe1684ec4dddb61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-ee736e6c7d6e1eda3b31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-052cd8aa2cc34939880fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0900000000-c0afa250b5ab0ca875b4Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-0900000000-9a010a0b67d6d09c7bf7Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of Toxicity9-Hydroxyfluorene is a weak dopamine reuptake inhibitor. (Wikipedia)
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0059803
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID9FLUORENOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkFluorenol
Chemspider IDNot Available
ChEBI ID16904
PubChem Compound ID74318
Kegg Compound IDC06711
YMDB IDNot Available
ECMDB IDM2MDB004773
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11349923
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23254141
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23398398
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26780142
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=27287336
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=27392565
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8328814