| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 6 | No |
Popular Name: 3-Mercaptopropionic acid 3-Mercaptopropionic acid
"3-Mercaptopropionic acid, 99%"
3-Mercaptopropanoic acid, 9CI;Thiohydracrylic 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) | 0.15 | 2.14 | -40.71 | 0 | 2 | -1 | 40 | 105.138 | 2 | ↓ |
| Hi High (pH 8-9.5) | 0.15 | 2.68 | -101.44 | 0 | 2 | -2 | 40 | 104.13 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 110 - 111 (p=15 torr) | Acros Organics |
| Boiling_Point | 110-111?/15mm | Alfa-Aesar |
| Boiling_Point | 110-111°/15mm | Alfa-Aesar |
| BP | 116 / 13 | TCI |
| Mp [°C] | 17 - 19 | Acros Organics |
| Melting_Point | 17-19? | Alfa-Aesar |
| Melting_Point | 17-19° | Alfa-Aesar |
| Purity | 99% | Fluorochem |
| Patent Database Links | EP0814376; EP1818336; EP1880708; GB2278056; US2004248776; US2005049307; US2008177035; WO2005007798; WO2005100381; WO2007128983 | ChEBI |
| H phrase | H290: May be corrosive to metals; H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H332: Harmful if inhaled | Acros Organics |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R20: Harmful by inhalation.; R25: Toxic if swallowed.; R34: Causes burns. | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q79MP6-1-B | Beta-lactamase (cluster #1 Of 2), Bacterial | Bacteria | 180 | 1.57 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q79MP6_PSEAI | Q79MP6 | Beta-lactamase, Pseai | 180 | 1.57 | Binding ≤ 1μM |
| Q79MP6_PSEAI | Q79MP6 | Beta-lactamase, Pseai | 180 | 1.57 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.