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Showing Compound Hydroxypropyl cellulose (FDB009612)

Record Information
Version1.0
Creation date2010-04-08 22:08:43 UTC
Update date2025-11-18 23:17:05 UTC
Primary IDFDB009612
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydroxypropyl cellulose
DescriptionHydroxypropyl cellulose (cellulose, 2-hydroxypropyl ether) is a derivative of cellulose with both water solubility and organic solubility. Hydroxypropyl cellulose acts to stabilize and thicken the precorneal tear film and prolong the tear film breakup time which is usually accelerated in patients with dry eye states. Hydroxypropyl cellulose also acts to lubricate and protect the eye. Hydroxypropyl cellulose usually reduces the signs and symptoms resulting from moderate to severe dry eye syndromes, such as conjunctival hyperemia, corneal and conjunctival staining with rose bengal, exudation, itching, burning, foreign body sensation, smarting, photophobia, dryness and blurred or cloudy vision. Progressive visual deterioration which occurs in some patients may be retarded, halted, or sometimes reversed.
CAS Number9004-64-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
HydroxycincopheneChEMBL
OxicinchophenChEMBL
3-Hydroxy-2-phenyl-4-quinolinecarboxylic acidHMDB
3-Hydroxy-2-phenyl-cinchoninic acidHMDB
3-Hydroxy-2-phenylcinchoninic acidHMDB
3-Hydroxy-2-phenylquinoline-4-carboxylic acidHMDB
3-HydroxycinchophenHMDB
4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl- (9ci)HMDB
ChinoxoneHMDB
FenidroneHMDB
HPCHMDB
HydroxycinchopheneHMDB
LacrisertHMDB
MagnofenylHMDB
MagnophenylHMDB
OxicinchophenumHMDB
OxicincofenoHMDB
OxinofenHMDB
OxycinchopheneHMDB
OxycinchophenumHMDB
ReumartrilHMDB
SintofeneHMDB
3-hydroxy-2-phenylquinoline-4-carboxylic acidbiospider
4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl-biospider
4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl- (9CI)biospider
Cinchoninic acid, 3-hydroxy-2-phenyl-biospider
HPC (van)biospider
Oxycinchophenbiospider
Oxycinchophen (inn)biospider
Oxycinchophen [inn:ban]biospider
Predicted Properties
PropertyValueSource
Water Solubility0.085 g/LALOGPS
logP3.86ALOGPS
logP3.94ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)1.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.98 m³·mol⁻¹ChemAxon
Polarizability27.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H11NO3
IUPAC name3-hydroxy-2-phenylquinoline-4-carboxylic acid
InChI IdentifierInChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)
InChI KeyXAPRFLSJBSXESP-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1
Average Molecular Weight265.2634
Monoisotopic Molecular Weight265.073893223
Classification
Description Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPhenylquinolines
Direct ParentPhenylquinolines
Alternative Parents
Substituents
  • Phenylquinoline
  • Quinoline-4-carboxylic acid
  • 2-phenylpyridine
  • Hydroxyquinoline
  • Pyridine carboxylic acid or derivatives
  • Pyridine carboxylic acid
  • Hydroxypyridine
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxypropyl cellulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fy9-0390000000-87a47ad43fbc6524191cSpectrum
Predicted GC-MSHydroxypropyl cellulose, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6239000000-fa56baf284faab25784cSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-73b0e42ceb1db6707edd2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0090000000-14915c74aca9c76d2d962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-2690000000-13f82ebb7d93c5e066f42016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-0090000000-1500f46ae9c92e74b1402016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-abf7098faf574d53f2432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2390000000-e382005787946d24aacb2016-08-03View Spectrum
NMRNot Available
ChemSpider ID9822
ChEMBL IDCHEMBL219376
KEGG Compound IDNot Available
Pubchem Compound ID10239
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00840
HMDB IDHMDB32337
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1782
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1251041
SuperScent IDNot Available
Wikipedia IDOxycinchophen
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference