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Name |
2,5-Dihydroxybenzoic acid
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Molecular Formula | C7H6O4 | |
IUPAC Name* |
2,5-dihydroxybenzoic acid
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SMILES |
C1=CC(=C(C=C1O)C(=O)O)O
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InChI |
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
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InChIKey |
WXTMDXOMEHJXQO-UHFFFAOYSA-N
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Synonyms |
2,5-DIHYDROXYBENZOIC ACID; gentisic acid; 490-79-9; Benzoic acid, 2,5-dihydroxy-; Hydroquinonecarboxylic acid; 5-Hydroxysalicylic acid; Gentisate; Gensigen; Gensigon; 2,5-Dioxybenzoic acid; 2,5-Dhba; Gentisinic acid; Salicylic acid, 5-hydroxy-; Carboxyhydroquinone; Kyselina gentisinova; Gentisic acid [INN]; Gentisinate; NSC 27224; Kyselina 2,5-dihydroxybenzoova; BENZOIC ACID,2,5-DIHYDROXY; MFCD00002460; 3,6-dihydroxybenzoic acid; CHEMBL1461; VP36V95O3T; CHEBI:17189; Gentinatre; Gentalpin; Gentasol; Gentidol; Gentisan; Gentisod; Legential; Nagentis; Casate; Gabail; Nagent; Casate sodium; NSC-27224; Gensalate sodium; Sodium-Gent; WLN: QVR BQ EQ; GENTISATE SODIUM; Acido gentisico; Acide gentisique; Acidum gentisicum; Kyselina gentisinova [Czech]; NSC8512; Acide gentisique [INN-French]; Acido gentisico [INN-Spanish]; Acidum gentisicum [INN-Latin]; EINECS 207-718-5; Acido 2,5-diidrossibenzoico [Italian]; 2,5-Dihydroxy benzoic acid; BRN 2209119; gentisicacid; Kyselina 2,5-dihydroxybenzoova [Czech]; Acido 2,5-diidrossibenzoico; UNII-VP36V95O3T; AI3-60431; Dihydroxybenzoicacid; GTQ; 2,5-Dioxybenzoate; GENOP; 5-hydroxy-Salicylate; 3,6-Dihydroxybenzoate; Spectrum_001241; 2,5dihydroxybenzoic acid; 5-hydroxy-Salicylic acid; Spectrum2_000773; Spectrum3_001326; Spectrum4_001821; Spectrum5_000581; 2,5,dihydroxybenzoic acid; bmse000326; GENTISIC ACID [II]; GENTISIC ACID [MI]; SCHEMBL3690; 2,5-dihydroxy-benzoic acid; 2,5-Dihydroxybenzoate, VI; NCIOpen2_000913; Oprea1_039290; BSPBio_003051; KBioGR_002487; KBioSS_001721; 4-10-00-01441 (Beilstein Handbook Reference); MLS002207134; DivK1c_000538; SPBio_000846; ZINC1507; GENTISIC ACID [WHO-DD]; DTXSID4060078; HMS501K20; KBio1_000538; KBio2_001721; KBio2_004289; KBio2_006857; KBio3_002271; NINDS_000538; 2,5-Dihydroxybenzoic acid, 98%; AMY18270; NSC27224; NSC49098; BBL013232; BDBM50335808; CCG-40154; CK2181; NSC-49098; s3799; STK426343; AKOS003267857; CS-W001179; HY-W001179; PS-6232; IDI1_000538; NCGC00178325-01; 2,5-DIHYDROXYBENZOIC ACID [INCI]; AC-23625; SMR000393742; SY014321; gentisic acid (2,5-dihydroxybenzoic acid); DB-051598; MESALAZINE IMPURITY G [EP IMPURITY]; D0569; D2933; FT-0610382; FT-0667079; EN300-81715; 2,5-Dihydroxybenzoic acid, analytical standard; C00628; AE-562/40605400; Q417831; Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate; W-106033; 26A2CD0F-7EBD-431F-8BDA-168766205AE1; Z275164274; 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC); 2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
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CAS | 490-79-9 | |
PubChem CID | 3469 | |
ChEMBL ID | CHEMBL1461 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 154.12 | ALogp: | 1.6 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 11 | QED Weighted: | 0.531 |
Caco-2 Permeability: | -5.418 | MDCK Permeability: | 0.00000536 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.301 |
30% Bioavailability (F30%): | 0.988 |
Blood-Brain-Barrier Penetration (BBB): | 0.164 | Plasma Protein Binding (PPB): | 52.25% |
Volume Distribution (VD): | 0.36 | Fu: | 42.78% |
CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.083 |
CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.046 |
CYP2C9-inhibitor: | 0.149 | CYP2C9-substrate: | 0.215 |
CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.144 |
CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.042 |
Clearance (CL): | 11.533 | Half-life (T1/2): | 0.941 |
hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.581 |
Drug-inuced Liver Injury (DILI): | 0.821 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.234 | Maximum Recommended Daily Dose: | 0.007 |
Skin Sensitization: | 0.331 | Carcinogencity: | 0.046 |
Eye Corrosion: | 0.079 | Eye Irritation: | 0.968 |
Respiratory Toxicity: | 0.699 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000069 | ![]() |
0.758 | D0C4YC | ![]() |
0.657 | ||
ENC000344 | ![]() |
0.706 | D01WJL | ![]() |
0.526 | ||
ENC000103 | ![]() |
0.657 | D07HBX | ![]() |
0.514 | ||
ENC002464 | ![]() |
0.610 | D0V9EN | ![]() |
0.455 | ||
ENC002913 | ![]() |
0.600 | D08HVR | ![]() |
0.435 | ||
ENC000002 | ![]() |
0.568 | D08LFZ | ![]() |
0.418 | ||
ENC003828 | ![]() |
0.533 | D0BA6T | ![]() |
0.417 | ||
ENC000696 | ![]() |
0.514 | D0I3RO | ![]() |
0.417 | ||
ENC000985 | ![]() |
0.514 | D0P7JZ | ![]() |
0.392 | ||
ENC000035 | ![]() |
0.488 | D00KRE | ![]() |
0.391 |