UCSF

ZINC00240941

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 No

Popular Name: Tetrachloro-p-benzoquinone Tetrachloro-p-benzoquinone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 118-75-2 , [118-75-2]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 2.98 4.81 -1.46 0 2 0 34 245.876 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] >290 Acros Organics
Therapy antipsoriatic SMDC MicroSource
Melting_Point ca 290? subl. Alfa-Aesar
Melting_Point ca 290° subl. Alfa-Aesar
Patent Database Links EP0911337; EP1595882; EP1754514; US2006234974; US2008274907 ChEBI
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H410: Very toxic to aquatic life with long lasting effects Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
P phrase 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: IF IN EYES: Rinse cautiously with water for several mi Acros Organics
R phrase R20: Harmful by inhalation. Acros Organics
R phrase R20: Harmful by inhalation.; R36/38: Irritating to eyes and skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S37: Wear suitable gloves.; S60: This material and its container must be disposed of as hazardous waste.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-12-E Acetylcholinesterase (cluster #12 Of 12), Eukaryotic Eukaryotes 163 0.79 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 268 0.77 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 84 0.83 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 57 0.85 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 163 0.79 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 54.8 0.85 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 83.9 0.83 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 268 0.77 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 57.4 0.84 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 163 0.79 Binding ≤ 10μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 83.9 0.83 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 54.8 0.85 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 268 0.77 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 57.4 0.84 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Neurotransmitter Clearance In The Synaptic Cleft
Synthesis of PC
Synthesis, secretion, and deacylation of Ghrelin

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.