UCSF

ZINC01473469

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2004 7 No

Popular Name: Chlormequat chloride Chlormequat chloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 7003-89-6 , 999-81-5 , [999-81-5]

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) -3.03 5.99 -31.97 0 1 1 0 122.619 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 239 - 243 Acros Organics
Purity 95% Fluorochem
Melting_Point ca 241? dec. Alfa-Aesar
Melting_Point ca 241° dec. Alfa-Aesar
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H311: Toxic in contact with skin Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: W Acros Organics
Indications plant growth regulator KeyOrganics Bioactives
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
S phrase S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-9-E Acetylcholinesterase (cluster #9 Of 12), Eukaryotic Eukaryotes 2 1.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_TORCA P04058 Acetylcholinesterase, Torca 2.39 1.72 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 2.39 1.72 Binding ≤ 10μM

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

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