| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 10 | Yes |
Popular Name: 3-Hydroxybenzoic acid 3-Hydroxybenzoic acid
2,4,5-Trifluoro-3-Hydroxybenzoic Acid
3-Hydroxybenzoate; 3-Hydroxybenzoic acid; 99-06-9; C00587; m-Hydroxybenzoic acid
3-hydroxybenzoate; 3-hydroxybenzoic acid; m-hydroxybenzoate
3-Hydroxybenzoic acid sodium salt
| 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) | 1.35 | 1.26 | -50.95 | 1 | 3 | -1 | 60 | 137.114 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 200-203° | Oakwood Chemical |
| MP | 201 - 203 | Enamine Building Blocks |
| Mp [°C] | 201 - 204 | Acros Organics |
| MP | 201 °C | Indofine |
| Melting_Point | 201-203? | Alfa-Aesar |
| Melting_Point | 201-203° | Alfa-Aesar |
| MP | 201...203 | Enamine Building Blocks |
| MP | 203 | TCI |
| UniProt Database Links | 3HBCL_THAAR; 3HBH1_PSEAC; 3HBH2_PSEAC; 3HBH_CORGL; 3HBH_KLEOX; 3HBH_POLNA | ChEBI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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 | 2370 | 0.79 | Binding ≤ 10μM |
| CAH12-9-E | Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic | Eukaryotes | 3530 | 0.76 | Binding ≤ 10μM |
| CAH2-13-E | Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic | Eukaryotes | 600 | 0.87 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 3170 | 0.77 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 4530 | 0.75 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 600 | 0.87 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 2370 | 0.79 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 600 | 0.87 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 4530 | 0.75 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 3170 | 0.77 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 3530 | 0.76 | 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.