| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 11 | No |
Popular Name: 3,4-Dihydroxybenzoic acid 3,4-Dihydroxybenzoic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 91753-30-9 , 99-50-3 , [91753-30-9] , [99-50-3]
3,4-Dihydroxybenzoic Acid Monohydrate [99-50-3]; (Protocatechuic acid monohydrate)
3,4-DIHYDROXYBENZOIC ACID MONOHYDRATE; [99-50-3]
3,4-Dihydroxybenzoic acid monopotassium salt
3,4-Dihydroxybenzoic acid, 97%
3,4-Dihydroxybenzoic acid; 4-Carboxy-1,2-dihydroxybenzene
b-Resorcylic Acid [89-86-1]; (2,4-Dihydroxybenzoic acid)
beta-RESORCYLIC ACID; [89-86-1]
CHEBI:41912; CHEBI:16798; CHEBI:19879; CHEBI:20270; CHEBI:20272; CHEBI:1380
Potassium 3,4-dihydroxybenzoate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.88 | 0.14 | -48.46 | 2 | 4 | -1 | 81 | 153.113 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.24e+01 g/l | DrugBank-experimental |
| Mp [°C] | 198 - 202 | Acros Organics |
| MP | 199 | TCI |
| MP | 199-202o C (d) | Indofine |
| MP | 200 - 202 | Enamine Building Blocks |
| MP | 200...202 | Enamine Building Blocks |
| MP | 203-205° | Oakwood Chemical |
| MP | 208-211 °C (dec.)(lit.) | Indofine |
| UniProt Database Links | 3DHQ1_ASPFC; 3DHQ1_ASPFN; 3DHQ1_ASPFU; 3DHQ1_ASPTN; 3DHQ1_NECH7; 3DHQ1_NEOFI; 3DHQ2_ASPFC; 3DHQ2_ASPFN; 3DHQ2_ASPFU; 3DHQ2_ASPTN; 3DHQ2_NECH7; 3DHQ2_NEOFI; 3DHQ_ACIAD; 3DHQ_ASPCL; 3DHQ_ASPOR; 3DHQ_BOTFB; 3DHQ_CANAL; 3DHQ_CANDC; 3DHQ_CANTT; 3DHQ_CLAL4; 3DH | ChEBI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 98~99% | APIChem |
| Melting_Point | ca 202? dec. | Alfa-Aesar |
| Melting_Point | ca 202° dec. | Alfa-Aesar |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray | Acros Organics |
| P phrase | P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water | Acros Organics |
| Target | Protein kinase C alpha type(P17252)&Protein kinase C beta type(P05771)&Protein kinase C gamma type(P05129)&Protein kinase C zeta type(Q05513)&Maltase-glucoamylase, intestinal(O43451) | Herbal Ingredients Targets |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Reactome Database Links | REACT_6885 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| Patent Database Links | US2007010579; US2007178123 | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 1080 | 0.76 | Binding ≤ 10μM |
| CAH12-2-E | Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic | Eukaryotes | 4090 | 0.69 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 470 | 0.81 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 4720 | 0.68 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 4450 | 0.68 | Binding ≤ 10μM |
| Q2PCB5-2-E | Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3210 | 0.70 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 470 | 0.81 | Binding ≤ 1μM |
| Q2PCB5_DICLA | Q2PCB5 | Carbonic Anhydrase, Dicla | 3210 | 0.70 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 1080 | 0.76 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 470 | 0.81 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 4450 | 0.68 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 4720 | 0.68 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4090 | 0.69 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Methylation |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.