| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 16 | No |
1,2-Diphenylethane-1,2-dione; 134-81-6; Benzil; C20226
Benzil Zone Refined (number of passes:22)
Benzil;Diphenylethanedione;Diphenylglyoxal;1,2-Dip
Benzil;Diphenylethanedione;Diphenylglyoxal;1,2-Diphenylethanedione;Dibenzoyl
| 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) | 2.61 | 1.93 | -7.72 | 0 | 2 | 0 | 34 | 210.232 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 346 - 348 | Acros Organics |
| Boiling_Point | 346-348? | Alfa-Aesar |
| Boiling_Point | 346-348° | Alfa-Aesar |
| BP | 348 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| MP | 94 - 95 | Enamine Building Blocks |
| Mp [°C] | 94 - 97 | Acros Organics |
| Melting_Point | 94-96? | Alfa-Aesar |
| Melting_Point | 94-96° | Alfa-Aesar |
| MP | 94...95 | Enamine Building Blocks |
| purity | 95 | Enamine Building Blocks |
| MP | 96 | TCI |
| Patent Database Links | EP1854445; US2005069568; US2006148842; US2006228387; US2007232718; WO2006059347; WO2006072037; WO2007131725 | ChEBI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| P phrase | P302+ P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| P phrase | 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 for several minutes. Remove contact lenses, if present | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. | Acros Organics |
| UniProt Database Links | SPRE_MERUN | ChEBI |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 830 | 0.53 | Binding ≤ 10μM |
| EST2-3-E | Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 45 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 103 | 0.61 | Binding ≤ 1μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 103 | 0.61 | Binding ≤ 1μM |
| EST1_PIG | Q29550 | Carboxylesterase, Pig | 370 | 0.56 | Binding ≤ 1μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 14.7 | 0.69 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 103 | 0.61 | Binding ≤ 10μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 103 | 0.61 | Binding ≤ 10μM |
| EST1_PIG | Q29550 | Carboxylesterase, Pig | 370 | 0.56 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 14.7 | 0.69 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.