| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 9 | No |
Popular Name: Pyrogallol Pyrogallol
1,2,3-Benzenetriol; 1,2,3-Trihydroxybenzene; 87-66-1; C01108; Pyrogallic acid; Pyrogallol
CHEBI:482; CHEBI:45264; CHEBI:11135; CHEBI:14985; CHEBI:22708
| 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) | 0.73 | -2.62 | -8.63 | 3 | 3 | 0 | 61 | 126.111 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 131 - 135 | Acros Organics |
| Melting_Point | 131-135? | Alfa-Aesar |
| Melting_Point | 131-135° | Alfa-Aesar |
| MP | 133 | TCI |
| MP | 133-134° | Oakwood Chemical |
| BP [°C] | 309 | Acros Organics |
| Boiling_Point | 309? | Alfa-Aesar |
| Boiling_Point | 309° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Purity | 99% | APIChem |
| Patent Database Links | EP1462448; EP1808169; GB2216124; US2003073872; US2005049284; US2006135822; US2006241154; US2007184076; US2007191330; US2007248700; US2007253921; US2007258930; US2007259035; US2007292540; US2008234257; US2008268071; WO2007109600; WO2007109802; WO2007109804 | ChEBI |
| H phrase | H412: Harmful to aquatic life with long lasting effects | Acros Organics |
| H phrase | H412: Harmful to aquatic life with long lasting effects; H302: Harmful if swallowed; H341: Suspected of causing genetic defects; H332: Harmful if inhaled; H312: Harmful in contact with skin | Acros Organics |
| Warnings | IRRITANT | Matrix Scientific |
| UniProt Database Links | LACC1_CERUI; LACC2_CERUI; PGTL_PELAC; PGTS_PELAC | ChEBI |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R68: Possible risks of irreversible effects. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. | Acros Organics |
| Hazard | XN: Harmful | 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 | 7410 | 0.80 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 540 | 0.97 | Binding ≤ 10μM |
| CAH6-5-E | Carbonic Anhydrase VI (cluster #5 Of 8), Eukaryotic | Eukaryotes | 520 | 0.98 | Binding ≤ 10μM |
| Q2PCB5-2-E | Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4390 | 0.83 | Binding ≤ 10μM |
| Q9BEG3-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.84 | Functional ≤ 10μM |
| LUXP-1-B | Autoinducer 2-binding Periplasmic Protein LuxP (cluster #1 Of 2), Bacterial | Bacteria | 2000 | 0.89 | Functional ≤ 10μM |
| Z50185-2-O | Staphylococcus Aureus (cluster #2 Of 4), Other | Other | 490 | 0.98 | Functional ≤ 10μM |
| Z50186-1-O | Staphylococcus Epidermidis (cluster #1 Of 2), Other | Other | 990 | 0.93 | Functional ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 5660 | 0.82 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 540 | 0.97 | Binding ≤ 1μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 520 | 0.98 | Binding ≤ 1μM |
| Q2PCB5_DICLA | Q2PCB5 | Carbonic Anhydrase, Dicla | 4390 | 0.83 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 7410 | 0.80 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 540 | 0.97 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 520 | 0.98 | Binding ≤ 10μM |
| Q9BEG3_BOVIN | Q9BEG3 | Arachidonate 5-lipoxygenase, Bovin | 4000 | 0.84 | Functional ≤ 10μM |
| LUXP_VIBHA | P54300 | Autoinducer 2-binding Periplasmic Protein LuxP, Vibha | 2000 | 0.89 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5660 | 0.82 | Functional ≤ 10μM |
| Z50185 | Z50185 | Staphylococcus Aureus | 490 | 0.98 | Functional ≤ 10μM |
| Z50186 | Z50186 | Staphylococcus Epidermidis | 990 | 0.93 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide | |
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) |
No pre-computed analogs available. Try a structural similarity search.