| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 10 | Yes |
Popular Name: 1,4-Dimethoxybenzene 1,4-Dimethoxybenzene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 150-78-7 , [150-78-7]
| 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) | 2.05 | 3.07 | -4.42 | 0 | 2 | 0 | 18 | 138.166 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 1.642 | Bitter DB |
| SOLUBILITY | .; dioxane: 0.1 g/mL, clear | Indofine |
| Boiling_Point | 212? | Alfa-Aesar |
| Boiling_Point | 212° | Alfa-Aesar |
| BP [°C] | 213 | Acros Organics |
| BP | 213° | Oakwood Chemical |
| Mp [°C] | 54 - 58 | Acros Organics |
| M.P | 54-56 °C | Indofine |
| MP | 54-56° | Oakwood Chemical |
| Melting_Point | 54-58? | Alfa-Aesar |
| Melting_Point | 54-58° | Alfa-Aesar |
| MP | 56 | TCI |
| Purity | 99% | Fluorochem |
| H phrase | H335: May cause respiratory irritation | Acros Organics |
| H phrase | H335: May cause respiratory irritation; H319: Causes serious eye 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 | S24/25: Avoid contact with skin and eyes. | 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 | 8210 | 0.71 | Binding ≤ 10μM |
| CAH12-9-E | Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic | Eukaryotes | 4020 | 0.76 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 3350 | 0.77 | Binding ≤ 10μM |
| CAH9-3-E | Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic | Eukaryotes | 4150 | 0.75 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 8210 | 0.71 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 3350 | 0.77 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 4150 | 0.75 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4020 | 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 |
