| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2004 | 8 | No |
Popular Name: Quinone Quinone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 106-34-3 , 106-51-4 , [106-34-3]
1,4-Benzochinon; 1,4-benzoquinone; benzo-1,4-quinone; benzoquinone; p-Chinon
1,4-Benzoquinone; 106-51-4; 2,5-Cyclohexadiene-1,4-dione; C00472; Chinone; Quinone; p-Benzoquinone
1,4-benzoquinone; 2,5-cyclohexadiene-1,4-dione; chinone; p-benzoquinone; quinone
CHEBI:49820; CHEBI:12837; CHEBI:8730; CHEBI:18927; CHEBI:15009
Chinhydron; green hydroquinone; p-benzoquinhydrone; p-benzoquinone--hydroquinone compound (1:1)
| 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) | 0.56 | 2.78 | -5.78 | 0 | 2 | 0 | 34 | 108.096 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 112 - 116 | Acros Organics |
| Melting_Point | 112-115? | Alfa-Aesar |
| Melting_Point | 112-115° | Alfa-Aesar |
| Mp [°C] | 168 - 172 | Acros Organics |
| UniProt Database Links | ACSF4_MOUSE; CBR4_BOVIN; CBR4_DANRE; CBR4_HUMAN; CBR4_MOUSE; CBR4_RAT; CBR4_XENLA; CBR4_XENTR; CDH_PHACH; CYBH_WOLSU; CYOB_BUCAI; CYOB_BUCAP; CYOB_BUCBP; CYOB_ECO57; CYOB_ECOL6; CYOB_ECOLI; CYOB_PSEAE; CYOB_PSEPU; DHGL_DROME; DHGL_DROPS; DIDH_RAT; ENC1_HU | ChEBI |
| Boiling_Point | ca 180? subl. | Alfa-Aesar |
| Boiling_Point | ca 180° subl. | Alfa-Aesar |
| Patent Database Links | EP0819683; EP1341403; EP1726589; EP1754514; GB2225781; US2002032189; US2004077867; US2006016025; US2006057101; US2006084671; US2006156490; US2006195990; US2006199242; US2007128135; US2007234487; US2007287672; US2008115296; WO2005044775; WO2005062811; WO20 | ChEBI |
| 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; H400: Very toxic to aquatic life; H301: Toxic if swallowed | Acros Organics |
| H phrase | H331: Toxic if inhaled | Acros Organics |
| H phrase | H331: Toxic if inhaled; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H400: Very toxic to aquatic life; H301: Toxic if swallowed | 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; P273: Avoid release to the environment; 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: | Acros Organics |
| P phrase | P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing | Acros Organics |
| P phrase | P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap a | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R50: Very toxic to aquatic organisms. | Acros Organics |
| R phrase | R23/25: Toxic by inhalation and if swallowed. | Acros Organics |
| R phrase | R23/25: Toxic by inhalation and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R50: Very toxic to aquatic organisms. | 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.; S28A: After contact with skin, wash immediately with plenty of water.; S45: In case of accident or if you feel unwell, seek medical advice immediately (sho | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S29: Do not empty into drains.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; N: Dangerous for the environment | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-12-E | Acetylcholinesterase (cluster #12 Of 12), Eukaryotic | Eukaryotes | 955 | 1.05 | Binding ≤ 10μM |
| CASP1-3-E | Caspase-1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 3000 | 0.97 | Binding ≤ 10μM |
| CHLE-5-E | Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic | Eukaryotes | 2050 | 1.00 | Binding ≤ 10μM |
| Z81034-10-O | A2780 (Ovarian Carcinoma Cells) (cluster #10 Of 10), Other | Other | 7800 | 0.89 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 955 | 1.05 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 955 | 1.05 | Binding ≤ 10μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 2050 | 1.00 | Binding ≤ 10μM |
| CASP1_HUMAN | P29466 | Caspase-1, Human | 3000 | 0.97 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 7800 | 0.89 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Interleukin-1 processing | |
| Neurotransmitter Clearance In The Synaptic Cleft | |
| NOD1/2 Signaling Pathway | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin | |
| The AIM2 inflammasome | |
| The IPAF inflammasome | |
| The NLRP3 inflammasome |
No pre-computed analogs available. Try a structural similarity search.