| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 11 | Yes |
Popular Name: 3,5-Dihydroxybenzoic acid 3,5-Dihydroxybenzoic acid
3,5-dihydroxybenzoate; 3,5-dihydroxybenzoic acid; 5-carboxyresorcinol; CPD0-1274
3,5-Dihydroxybenzoic acid, 97%
3,5-Dihydroxybenzoic acid, 98%
3,5-Dihydroxybenzoic acid, 99%+
3,5-Dihydroxybenzoic acid;?-Resor-cylic acid
a-Resorcylic Acid [99-10-5]; (3,5-Dihydroxybenzoic acid)
| 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) | 0.82 | -1.59 | -50.1 | 2 | 4 | -1 | 81 | 153.113 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 235 - 240 | Acros Organics |
| MP | 236 - 238 | Enamine Building Blocks |
| MP | 236-238 °C (dec.)(lit.) | Indofine |
| MP | 236...238 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 98% | APIChem |
| Melting_Point | ca 237? dec. | Alfa-Aesar |
| Melting_Point | ca 237° dec. | Alfa-Aesar |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| 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 |
| R phrase | R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| 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 |
| 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 | 550 | 0.80 | Binding ≤ 10μM |
| CAH12-9-E | Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic | Eukaryotes | 3670 | 0.69 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 510 | 0.80 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 4410 | 0.68 | Binding ≤ 10μM |
| Q2PCB5-2-E | Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2130 | 0.72 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 550 | 0.80 | Binding ≤ 1μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 510 | 0.80 | Binding ≤ 1μM |
| Q2PCB5_DICLA | Q2PCB5 | Carbonic Anhydrase, Dicla | 2130 | 0.72 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 550 | 0.80 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 510 | 0.80 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 4410 | 0.68 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 3670 | 0.69 | Binding ≤ 10μM |
| 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.