| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 8 | Yes |
Popular Name: m-Cresol m-Cresol
1-hydroxy-3-methylbenzene; 3-phenylphenol; m-Kresol; m-methylphenol; meta-cresol; metacresol
108-39-4; 3-Cresol; 3-Hydroxytoluene; C01467; m-Cresol
108-39-4; D04951; Metacresol (USP); m-Cresol
3-(1,1,2,2-Tetrafluoroethoxy)Phenol
3-(Trifluoromethoxy)Phenol [827-99-6]
3-Hydroxybenzotrifluoride [98-17-9]; (3-(Trifluoromethyl)phenol a,a,a-Trifluoro-m-cresol)
3-[3-(Trifluoromethyl)Phenyl]Propionic 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) | 1.88 | 2.31 | -3.76 | 1 | 1 | 0 | 20 | 108.14 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| M.P | 1.8oC | Indofine |
| Melting_Point | 11-12? | Alfa-Aesar |
| Melting_Point | 11-12° | Alfa-Aesar |
| BP | 192 | TCI |
| ALOGPS_SOLUBILITY | 2.51e+01 g/l | DrugBank-experimental |
| BP | 202 | TCI |
| Boiling_Point | 202-204? | Alfa-Aesar |
| Boiling_Point | 202-204° | Alfa-Aesar |
| BP [°C] | 203 | Acros Organics |
| BP | 203° | Oakwood Chemical |
| Mp [°C] | 8 - 10 | Acros Organics |
| MP | 8-10° | Oakwood Chemical |
| Purity | 99% | Fluorochem |
| Patent Database Links | EP1010701; EP1541567; EP1609478; EP1707178; EP1710239; EP1733762; EP1767213; EP1952819; US2006165590; US2006172995; US2007184000; US2007184114; US2007190159; US2007219141; US2007265249; WO2006029634; WO2006082497; WO2006100563; WO2007110339; WO2007120899 | ChEBI |
| H phrase | H311: Toxic in contact with skin | Acros Organics |
| H phrase | H311: Toxic in contact with skin; H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed | Acros Organics |
| 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; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse | Acros Organics |
| R phrase | R24/25: Toxic in contact with skin and if swallowed. | Acros Organics |
| R phrase | R24/25: Toxic in contact with skin and if swallowed.; R34: Causes burns. | Acros Organics |
| S phrase | S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| S phrase | S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 4900 | 0.93 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 45.708819 | 1.28 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 45.708819 | 1.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
No pre-computed analogs available. Try a structural similarity search.