UCSF

ZINC01595936

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione 3,4,5,6-tetrachlorocyclohexa-3,5…

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CAS Number: 2435-53-2

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 0.79 -2.21 0 2 0 34 245.876 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 125 - 129 Acros Organics
MP 128 TCI
Purity 95% Fluorochem
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H332: Harmful if inhaled; H410: Very toxic to aquatic life with long lasting effects; H319: Causes serious eye irritation Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
P phrase P273: Avoid release to the environment; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective cloth 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 1670 0.67 Binding ≤ 10μM
CHLE-5-E Butyrylcholinesterase (cluster #5 Of 7), Eukaryotic Eukaryotes 3200 0.64 Binding ≤ 10μM
EST1-3-E Carboxylesterase (cluster #3 Of 7), Eukaryotic Eukaryotes 5440 0.61 Binding ≤ 10μM
EST2-4-E Carboxylesterase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 875 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST2_HUMAN O00748 Carboxylesterase 2, Human 875 0.71 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 1670 0.67 Binding ≤ 10μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 5440 0.61 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 1035 0.70 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 3200 0.64 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 875 0.71 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.