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PredicateValue (sorted: default)
rdfs:label
"2,4-Dihydroxybenzoic Acid"
rdf:type
ns1:drugs
ns1:description
" 89-86-1 experimental Peter Neumann, Ulrich Eichenauer, "Preparation of 2,4-dihydroxybenzoic acid." U.S. Patent US4996354, issued August, 1955. This 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. Hydroxybenzoic Acid Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Benzoic Acid and Derivatives Salicylic Acids Benzoic Acids Resorcinols Benzoyl Derivatives Polyols Enolates Carboxylic Acids Polyamines Enols benzoyl resorcinol phenol derivative polyol enol polyamine carboxylic acid carboxylic acid derivative enolate logP 1.23 ALOGPS logS -1.1 ALOGPS Water Solubility 1.24e+01 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name 2,4-dihydroxybenzoic acid ChemAxon Traditional IUPAC Name 2,4-dihydroxybenzoic acid ChemAxon Molecular Weight 154.1201 ChemAxon Monoisotopic Weight 154.02660868 ChemAxon SMILES OC(=O)C1=CC=C(O)C=C1O ChemAxon Molecular Formula C7H6O4 ChemAxon InChI InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) ChemAxon InChIKey InChIKey=UIAFKZKHHVMJGS-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 77.76 ChemAxon Refractivity 37.28 ChemAxon Polarizability 13.8 ChemAxon Rotatable Bond Count 1 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 3.1 ChemAxon pKa (strongest basic) -5.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Water Solubility 5780 mg/L (at 25 °C) BEILSTEIN Melting Point 226 dec °C PhysProp logP 1.63 HANSCH,C ET AL. (1995) pKa 3.11 (at 25 °C) KORTUM,G ET AL (1961) PubChem Compound 1491 PubChem Substance 46506634 PDB DOB BE0001543 p-hydroxybenzoate hydroxylase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown p-hydroxybenzoate hydroxylase Coenzyme transport and metabolism 4-hydroxybenzoate + NADPH + O(2) = protocatechuate + NADP(+) + H(2)O pobA None 6.8 44324.0 Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228) GenBank Gene Database M23173 GenBank Protein Database 151506 UniProtKB P20586 UniProt Accession PHHY_PSEAE 4-hydroxybenzoate 3- monooxygenase EC 1.14.13.2 PHBH >P-hydroxybenzoate hydroxylase MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAG VDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATT VYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERV YPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFW TELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLN LAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFS QRIQQTELEYYLGSEAGLATIAENYVGLPYEEIE >1185 bp ATGAAGACTCAAGTCGCCATCATCGGCGCCGGTCCGTCCGGCCTCCTGCTCGGCCAGTTG CTGCACAAGGCCGGCATCGACAACGTGATCCTCGAACGCCAGACCCCGGACTACGTGCTC GGCCGCATCCGCGCCGGCGTGCTGGAACAGGGTATGGTCGACCTGCTGCGCGAGGCCGGC GTCGACCGGCGCATGGCGCGCGACGGGCTGGTCCACGAAGGCGTGGAGATCGCCTTCGCC GGGCAGCGCCGGCGCATCGACCTGAAGCGCCTGAGCGGCGGCAAGACGGTGACGGTCTAC GGCCAGACCGAGGTCACCCGCGACCTCATGGAGGCCCGCGAAGCCTGCGGCGCCACTACC GTCTACCAGGCCGCCGAGGTGCGCCTGCACGACCTGCAAGGTGAGCGCCCCTACGTGACC TTCGAACGCGACGGCGAACGGCTGCGCCTGGATTGCGACTACATCGCCGGCTGCGATGGC TTCCACGGCATCTCGCGGCAATCGATCCCGGCGGAGCGGCTGAAGGTCTTCGAGCGGGTC TATCCGTTCGGCTGGCTCGGCCTGCTCGCCGACACCCCGCCGGTGAGCCACGAACTGATC TACGCCAACCATCCGCGCGGCTTCGCCCTGTGCAGCCAGCGTTCGGCCACCCGCAGCCGC TACTACGTGCAGGTGCCATTGTCGGAGAAGGTCGAGGACTGGTCCGACGAGCGCTTCTGG ACGGAACTGAAGGCGCGACTCCCGTCCGAGGTGGCGGAGAAACTGGTGACCGGACCTTCG CTGGAGAAGAGCATCGCGCCGCTGCGCAGCTTCGTGGTCGAGCCGATGCAGCATGGCCGG CTGTTCCTCGCCGGCGACGCCGCGCACATCGTGCCGCCCACCGGCGCCAAGGGACTGAAC CTGGCCGCCAGCGACGTCAGCACGCTCTACCGGCTGCTGCTGAAGGCCTACCGCGAAGGG CGCGGCGAACTGCTGGAACGCTACTCGGCAATCTGCCTGCGGCGGATCTGGAAGGCCGAA CGCTTCTCCTGGTGGATGACTTCGGTGCTGCATCGCTTCCCCGACACCGACGCGTTCAGC CAGCGCATCCAGCAGACCGAACTGGAGTATTACCTGGGCTCCGAGGCGGGCCTGGCGACC ATCGCCGAGAACTATGTCGGCCTGCCCTACGAGGAAATCGAGTAG PF01494 FAD_binding_3 function oxidoreductase activity function monooxygenase activity function catalytic activity process metabolism process cellular metabolism process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process physiological process BE0001523 p-hydroxybenzoate hydroxylase Pseudomonas fluorescens # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown p-hydroxybenzoate hydroxylase Coenzyme transport and metabolism 4-hydroxybenzoate + NADPH + O(2) = protocatechuate + NADP(+) + H(2)O pobA None 6.8 44322.0 Pseudomonas fluorescens GenBank Gene Database X68438 GenBank Protein Database 49145 UniProtKB P00438 UniProt Accession PHHY_PSEFL 4-hydroxybenzoate 3- monooxygenase EC 1.14.13.2 >P-hydroxybenzoate hydroxylase MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAG VDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATT VYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERV YPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLTEKVEDWSDERFW TELKARLPAEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLN LAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFS QRIQQTELEYYLGSEAGLATIAENYVGLPYEEIE >1185 bp ATGAAGACTCAAGTCGCCATCATCGGCGCCGGTCCGTCCGGCCTCCTGCTCGGCCAGTTG CTGCACAAGGCCGGCATCGACAACGTGATCCTCGAACGCCAGACCCCGGACTACGTGCTC GGCCGCATCCGCGCCGGCGTGCTGGAACAGGGTATGGTCGACCTGCTGCGCGAGGCCGGC GTCGACCGGCGCATGGCGCGCGACGGGCTGGTCCACGAAGGCGTGGAGATCGCCTTCGCC GGGCAGCGCCGGCGCATCGACCTGAAGCGCCTGAGCGGCGGCAAGACGGTGACGGTCTAC GGCCAGACCGAGGTCACCCGCGACCTCATGGAAGCCCGCGAAGCCTGCGGCGCCACTACC GTCTACCAGGCCGCCGAGGTGCGCCTGCACGACCTGCAAGGTGAGCGCCCCTACGTGACC TTCGAACGCGACGGCGAACGGCTACGCCTGGATTGCGACTACATCGCCGGCTGCGATGGC TTCCACGGCATCTCGCGGCAATCGATCCCGGCGGAGCGGCTGAAGGTCTTCGAGCGGGTC TATCCGTTCGGCTGGCTCGGCCTGCTCGCCGACACCCCGCCGGTCAGCCACGAACTGATC TACGCCAACCATCCGCGCGGCTTCGCCCTGTGCAGCCAGCGTTCGGCGACCCGCAGCCGC TACTACGTACAGGTGCCATTGACAGAGAAGGTCGAGGACTGGTCCGACGAGCGCTTCTGG ACGGAACTGAAAGCGCGCCTCCCGGCCGAGGTGGCGGAGAAACTGGTGACCGGTCCTTCG CTGGAGAAGAGCATCGCGCCGCTGCGCAGCTTCGTGGTCGAGCCGATGCAGCATGGCCGG CTGTTCCTCGCCGGCGACGCCGCGCACATCGTGCCGCCCACCGGCGCCAAGGGACTGAAC CTGGCGGCCAGCGACGTCAGCACGCTCTACCGGCTGCTGCTGAAGGCCTACCGCGAAGGG CGGGGCGAACTGCTGGAACGCTACTCGGCAATCTGCCTGCGGCGGATCTGGAAGGCCGAA CGCTTCTCCTGGTGGATGACTTCGGTGCTGCATCGCTTCCCCGACACCGACGCGTTCAGC CAGCGCATCCAGCAGACCGAACTGGAGTACTACCTGGGCTCCGAGGCGGGCCTGGCGACC ATCGCCGAGAACTATGTCGGCCTGCCCTACGAGGAAATCGAGTAG PF01494 FAD_binding_3 function monooxygenase activity function catalytic activity function oxidoreductase activity process generation of precursor metabolites and energy process electron transport process aromatic compound metabolism process physiological process process metabolism process cellular metabolism "
owl:sameAs
?:EXPT01241

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