P-Hydroxybenzaldehyde

Identification

Name
P-Hydroxybenzaldehyde
Accession Number
DB03560  (EXPT01694)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3984
Categories
UNII
O1738X3Y38
CAS number
123-08-0
Weight
Average: 122.1213
Monoisotopic: 122.036779436
Chemical Formula
C7H6O2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
Calcium carbimideThe risk or severity of adverse effects can be increased when Calcium carbimide is combined with P-Hydroxybenzaldehyde.Withdrawn
Food Interactions
Not 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 References
Not Available
External Links
Human Metabolome Database
HMDB11718
KEGG Compound
C00633
PubChem Compound
126
PubChem Substance
46509028
ChemSpider
123
BindingDB
50177411
ChEBI
17597
ChEMBL
CHEMBL14193
HET
HBA
PDB Entries
1eb9 / 1k03 / 1oyb / 1z42 / 2gq9 / 2vq5 / 3atz / 3hgj / 3zoc / 3zoe
show 7 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)117 °CPhysProp
boiling point (°C)310 °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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-00di-8900000000-4eff34096f6bd4f30d10
GC-MS Spectrum - EI-BGC-MSsplash10-00di-9800000000-c8646d08ef8e23a3d49b
GC-MS Spectrum - EI-BGC-MSsplash10-00di-8900000000-60621d4d9871b2d7587d
GC-MS Spectrum - EI-BGC-MSsplash10-05i0-1970000000-7ef151eab685361413a6
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00b9-1940000000-fa6b812457f26dce7720
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00b9-2940000000-0bfc68ade3f25f6ba1f2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00b9-2940000000-b50ed8954cb10b92a30b
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00b9-2930000000-671031e52722de3402ec
Mass Spectrum (Electron Ionization)MSsplash10-00di-9500000000-2c1739a8a2bc288e4a5c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-298ab6a83ac989405983
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-12ad1640340af91bc8e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0036-9000000000-ddc48e682b255bd53c5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-785058db9c1fbc1b5950
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-c22365c838c065b99ed8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0100-9300000000-491fc6287b2479ddc1a6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-298ab6a83ac989405983
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-12ad1640340af91bc8e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0036-9000000000-ddc48e682b255bd53c5e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-785058db9c1fbc1b5950
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-c22365c838c065b99ed8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0100-9300000000-491fc6287b2479ddc1a6
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-00di-0900000000-99136b39c7ec11a7bbca
MS/MS Spectrum - , negativeLC-MS/MSsplash10-00di-0900000000-ab4c213ba9a645517aa3
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Hydroxybenzaldehydes
Alternative Parents
Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organic oxides / Hydrocarbon derivatives
Substituents
Hydroxybenzaldehyde / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Benzenoid / Monocyclic benzene moiety / Organic oxide / Hydrocarbon derivative / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroxybenzaldehyde (CHEBI:17597) / a small molecule (4-HYDROXYBENZALDEHYDE)

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:29