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targets (2)
for drugs
Identification
Name 2,3-Dihydroxy-Benzoic Acid
Accession Number DB01672 (EXPT01121)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Iron Chelating Agents
CAS number 303-38-8
Weight Average: 154.1201
Monoisotopic: 154.02660868
Chemical Formula C7H6O4
InChI Key InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
Plain Text
IUPAC Name
2,3-dihydroxybenzoic acid
SMILES
OC(=O)C1=CC=CC(O)=C1O
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication 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
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point 204 °C PhysProp
logP 1.20 HANSCH,C ET AL. (1995)
pKa 2.91 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
Property Value Source
water solubility 6.88e+00 g/l ALOGPS
logP 1.42 ALOGPS
logP 1.67 ChemAxon
logS -1.4 ALOGPS
pKa (strongest acidic) 2.56 ChemAxon
pKa (strongest basic) -6.3 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 4 ChemAxon
hydrogen donor count 3 ChemAxon
polar surface area 77.76 ChemAxon
rotatable bond count 1 ChemAxon
refractivity 37.28 ChemAxon
polarizability 13.7 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C00196 Link_out
PubChem Compound 19 Link_out
PubChem Substance 46504857 Link_out
ChemSpider 18 Link_out
ChEBI 18026 Link_out
ChEMBL 18026 Link_out
HET DBH Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. 2,3-dihydroxybenzoate-AMP ligase

Pharmacological action: unknown

Activation of the carboxylate group of 2,3-dihydroxy- benzoate (DHB), via ATP-dependent PPi exchange reactions, to the acyladenylate

Organism class: bacterial
UniProt ID: P40871 Link_out
Gene: dhbE
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Neutrophil gelatinase-associated lipocalin

Pharmacological action: unknown

Transport of small lipophilic substances (Potential)

Organism class: human
UniProt ID: P80188 Link_out
Gene: LCN2 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20