9,10-Dihydro-2,3,5,7-Phenanthrenetetrol (CHEM032759)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:40:51 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032759
Identification
Common Name9,10-Dihydro-2,3,5,7-Phenanthrenetetrol
ClassSmall Molecule
Description9,10-Dihydro-2,3,5,7-Phenanthrenetetrol is found in root vegetables. 9,10-Dihydro-2,3,5,7-Phenanthrenetetrol is isolated from Dioscorea bulbifera (air potato).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,3,5,7-Tetrahydroxy-9,10-dihydrophenanthreneHMDB
2,4,6,7-Tetrahydroxy-9-10-dihydrophenanthreneHMDB
Chemical FormulaC14H12O4
Average Molecular Mass244.243 g/mol
Monoisotopic Mass244.074 g/mol
CAS Registry Number22318-82-7
IUPAC Name9,10-dihydrophenanthrene-2,3,5,7-tetrol
Traditional Name9,10-dihydrophenanthrene-2,3,5,7-tetrol
SMILESOC1=CC(O)=C2C(CCC3=CC(O)=C(O)C=C23)=C1
InChI IdentifierInChI=1S/C14H12O4/c15-9-3-8-2-1-7-4-11(16)12(17)6-10(7)14(8)13(18)5-9/h3-6,15-18H,1-2H2
InChI KeyNIGUICNPKCJLJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassHydrophenanthrenes
Direct ParentHydrophenanthrenes
Alternative Parents
Substituents
  • Hydrophenanthrene
  • 1-naphthol
  • 2-naphthol
  • Naphthalene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP1.63ALOGPS
logP2.97ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.4 m³·mol⁻¹ChemAxon
Polarizability24.94 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-02bf-0490000000-c2d25f7ef83195cf8f20Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-01b9-4100950000-88be188bc247f1ea1e71Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-b49c64be5e1257f225a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0390000000-26c87646a5c5074b9d99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pei-3930000000-ed89bee74800fa5c71b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-4cbae9c93685b3ade45eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-dac20baef7634d6b1da9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gxy-1890000000-a43e9255ed3fb56b9613Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-5665d475819ffb7ca28cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-a18b7be383e6295ca94aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-0930000000-7c35e47f4ad20c21e7b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-c3ceff739ebba19f299cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0190000000-1f42f64306ea437e1f9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05g0-0910000000-712fd5d6c730a0b9a5c5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039430
FooDB IDFDB019025
Phenol Explorer IDNot Available
KNApSAcK IDC00015202
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15356228
ChEBI ID174259
PubChem Compound ID22753774
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.