UCSF

ZINC00154720

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Substance Information

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

Popular Name: 4-Methylbenzenesulfonhydrazide 4-Methylbenzenesulfonhydrazide

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CAS Numbers: 1576-35-8 , 344295-58-5 , [1576-35-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.84 -0.1 -8.8 3 4 0 72 186.236 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 103-108° Oakwood Chemical
Melting_Point 108-111? Alfa-Aesar
Melting_Point 108-111° Alfa-Aesar
Mp [°C] 109 - 113 Acros Organics
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Hazard F: Highly flammable Acros Organics
Hazard F: Highly flammable; XN: Harmful Acros Organics
Warnings Flammable Solid/Refrigerate Matrix Scientific
Warnings Flammable Solid/Refrigerate/Keep Away from Heat Matrix Scientific
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H228: Flammable solid; EUH044: Risk of explosion if heated under confinement Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking Acros Organics
R phrase R11: Highly flammable. Acros Organics
R phrase R11: Highly flammable.; R22: Harmful if swallowed.; R44: Risk of explosion if heated under confinement. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-2-B Cystathionine Beta-lyase MetC (cluster #2 Of 3), Bacterial Bacteria 2200 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
METC_ECOLI P06721 Cystathionine Beta-lyase MetC, Ecoli 2200 0.66 Binding ≤ 10μM

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