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Identification
NameP-Hydroxybenzaldehyde
Accession NumberDB03560  (EXPT01694)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIIO1738X3Y38
CAS number123-08-0
WeightAverage: 122.1213
Monoisotopic: 122.036779436
Chemical FormulaC7H6O2
InChI KeyInChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
IUPAC Name
4-hydroxybenzaldehyde
SMILES
OC1=CC=C(C=O)C=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzaldehydes
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • Aryl-aldehyde
  • Phenol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.8471
Caco-2 permeable+0.9481
P-glycoprotein substrateNon-substrate0.8071
P-glycoprotein inhibitor INon-inhibitor0.9733
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.8807
CYP450 2C9 substrateNon-substrate0.7895
CYP450 2D6 substrateNon-substrate0.9182
CYP450 3A4 substrateNon-substrate0.744
CYP450 1A2 substrateNon-inhibitor0.7521
CYP450 2C9 inhibitorNon-inhibitor0.9852
CYP450 2D6 inhibitorNon-inhibitor0.9701
CYP450 2C19 inhibitorNon-inhibitor0.9056
CYP450 3A4 inhibitorNon-inhibitor0.9155
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9288
Ames testNon AMES toxic0.9594
CarcinogenicityNon-carcinogens0.7816
BiodegradationReady biodegradable0.8962
Rat acute toxicity1.8909 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9103
hERG inhibition (predictor II)Non-inhibitor0.9768
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point117 °CPhysProp
boiling point310 °CPhysProp
water solubility8450 mg/L (at 25 °C)JIN,LJ ET AL. (1998)
logP1.35HANSCH,C ET AL. (1995)
logS-0.96ADME Research, USCD
pKa7.61 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility9.51 mg/mLALOGPS
logP1.27ALOGPS
logP1.38ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.62 m3·mol-1ChemAxon
Polarizability11.98 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-1z00000000-298ab6a83ac989405983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-6z00000000-12ad1640340af91bc8e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-z200000000-ddc48e682b255bd53c5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0z00000000-785058db9c1fbc1b5950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-2z00000000-c22365c838c065b99ed8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-zc00000000-491fc6287b2479ddc1a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-1z00000000-298ab6a83ac989405983View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-6z00000000-12ad1640340af91bc8e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-z200000000-ddc48e682b255bd53c5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0z00000000-785058db9c1fbc1b5950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-2z00000000-c22365c838c065b99ed8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-zc00000000-491fc6287b2479ddc1a6View in MoNA
MSMass Spectrum (Electron Ionization)splash10-zm00000000-2c1739a8a2bc288e4a5cView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
Synthesis Reference

Masao Kawamura, Tadaaki Nishi, Kunioki Kato, Hiroshi Mizokami, Tadashi Kanazawa, “Process for producing p-hydroxybenzaldehyde.” U.S. Patent US4195041, issued January, 1968.

US4195041
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21