| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2004 | 16 | No |
Popular Name: 3,5-Di-tert-butyl-o-benzoquinone 3,5-Di-tert-butyl-o-benzoquinone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 3383-21-9 , [3383-21-9]
3,5-di(tert-butyl)benzo-1,2-quinone
3,5-Di-tert-butyl-1,2-benzoquinone
3,5-Di-tert-butyl-o-benzoquinone, 98%
3,5-Di-tert-butyl-o-benzoquinone, 98+%
3,5-Di-tert-butyl-[1,2]benzoquinone
| 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) | 3.83 | 7.85 | -7.94 | 0 | 2 | 0 | 34 | 220.312 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Melting_Point | 113-117? | Alfa-Aesar |
| Melting_Point | 113-117° | Alfa-Aesar |
| Mp [°C] | 114 - 117 | Acros Organics |
| MP | 115 | TCI |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H335: May cause respiratory 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 | 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 |
| Hazard | XI: Irritant | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-2-E | Carboxylesterase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 89 | 0.62 | Binding ≤ 10μM |
| EST2-4-E | Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic | Eukaryotes | 1350 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 88.6 | 0.62 | Binding ≤ 1μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 736 | 0.54 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 88.6 | 0.62 | Binding ≤ 10μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 736 | 0.54 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 1350 | 0.51 | Binding ≤ 10μM |
