UCSF

ZINC05785477

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 11 No

Popular Name: N-(4-chlorophenyl)thiourea N-(4-chlorophenyl)thiourea

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3696-23-9 , [223-022-4] , [3696-23-9]

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) 1.65 3.84 -16.71 3 2 0 38 186.667 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 177 - 181 Acros Organics
Melting_Point 177-182? Alfa-Aesar
Melting_Point 177-182° Alfa-Aesar
MP 182 - 184 Enamine Building Blocks
MP 182...184 Enamine Building Blocks
MP 183° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Matrix Scientific
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H300: Fatal if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec Acros Organics
R phrase R28: Very toxic if swallowed. Acros Organics
R phrase R28: Very toxic if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S1: Keep locked up. Acros Organics
S phrase S1: Keep locked up.; 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/fa Acros Organics
Hazard T+: Very toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 4000 0.69 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 4000 0.69 Functional ≤ 10μM

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