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Identification
Name3,4-Dihydroxybenzoic Acid
Accession NumberDB03946  (EXPT01187)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number99-50-3
WeightAverage: 154.1201
Monoisotopic: 154.02660868
Chemical FormulaC7H6O4
InChI KeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
IUPAC Name
3,4-dihydroxybenzoic acid
SMILES
OC(=O)C1=CC=C(O)C(O)=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentHydroxybenzoic Acid Derivatives
Alternative parentsBenzoic Acids; Benzoyl Derivatives; Catechols; Polyols; Enols; Carboxylic Acids; Polyamines; Enolates
Substituentsbenzoyl; 1,2-diphenol; phenol derivative; polyol; enol; polyamine; carboxylic acid; carboxylic acid derivative; enolate
Classification descriptionThis compound belongs to the hydroxybenzoic acid derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.8811
Blood Brain Barrier - 0.6376
Caco-2 permeable + 0.5553
P-glycoprotein substrate Non-substrate 0.6756
P-glycoprotein inhibitor I Non-inhibitor 0.9829
P-glycoprotein inhibitor II Non-inhibitor 0.9948
Renal organic cation transporter Non-inhibitor 0.9377
CYP450 2C9 substrate Non-substrate 0.8227
CYP450 2D6 substrate Non-substrate 0.9151
CYP450 3A4 substrate Non-substrate 0.7227
CYP450 1A2 substrate Non-inhibitor 0.9545
CYP450 2C9 substrate Non-inhibitor 0.9568
CYP450 2D6 substrate Non-inhibitor 0.9636
CYP450 2C19 substrate Non-inhibitor 0.9707
CYP450 3A4 substrate Non-inhibitor 0.9535
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9564
Ames test Non AMES toxic 0.9326
Carcinogenicity Non-carcinogens 0.9154
Biodegradation Ready biodegradable 0.8871
Rat acute toxicity 1.6414 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9818
hERG inhibition (predictor II) Non-inhibitor 0.9508
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point221 dec °CPhysProp
water solubility1.82E+004 mg/L (at 14 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.86HANSCH,C ET AL. (1995)
pKa4.26 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
water solubility1.24e+01 g/lALOGPS
logP1.32ALOGPS
logP1.02ChemAxon
logS-1.1ALOGPS
pKa (strongest acidic)4.16ChemAxon
pKa (strongest basic)-6.3ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count3ChemAxon
polar surface area77.76ChemAxon
rotatable bond count1ChemAxon
refractivity37.28ChemAxon
polarizability13.85ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00230
PubChem Compound72
PubChem Substance46505638
ChEBI36241
ChEMBL
HETDHB
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23