| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 4 | Yes |
Popular Name: 2-Propyn-1-ol 2-Propyn-1-ol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 107-19-7 , [107-19-7]
| 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) | -0.16 | -0.69 | -5.06 | 1 | 1 | 0 | 20 | 56.064 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 53 | Acros Organics |
| Melting_Point | 53? | Alfa-Aesar |
| Melting_Point | 53° | Alfa-Aesar |
| BP [°C] | 114 - 115 | Acros Organics |
| Boiling_Point | 114-115? | Alfa-Aesar |
| Boiling_Point | 114-115° | Alfa-Aesar |
| H phrase | H411: Toxic to aquatic life with long lasting effects | Acros Organics |
| H phrase | H411: Toxic to aquatic life with long lasting effects; H301: Toxic if swallowed; H330: Fatal if inhaled; H310: Fatal in contact with skin; H314: Causes severe skin burns and eye damage; H226: Flammable liquid and vapor | Acros Organics |
| P phrase | P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking | Acros Organics |
| P phrase | P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P280: Wear protective gloves/protective clothing/eye protection/face protection; P273: Avoid release to the environment; P310: Immediately call a POISON CENTER or doctor/physician; P | Acros Organics |
| R phrase | R10: Flammable. | Acros Organics |
| R phrase | R10: Flammable.; R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224-8-O | MCF7 (Breast Carcinoma Cells) (cluster #8 Of 14), Other | Other | 7000 | 1.80 | Functional ≤ 10μM |
| Z81252-8-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #8 Of 11), Other | Other | 7000 | 1.80 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 7000 | 1.80 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 7000 | 1.80 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.