UCSF

ZINC03872582

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) 3.92 7.78 -58.45 1 5 -1 91 331.303 2
Hi High (pH 8-9.5) 3.92 7.69 -104.25 0 5 -2 93 330.295 2

Vendor Notes

Note Type Comments Provided By
Mp [°C] 320 Acros Organics
MP 320 - 322 Enamine Building Blocks
MP 320...322 Enamine Building Blocks
Melting_Point 320? Alfa-Aesar
Melting_Point 320° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Melting_Point >250? Alfa-Aesar
Melting_Point >250° Alfa-Aesar
Melting_Point ca 300? Alfa-Aesar
Melting_Point ca 300° Alfa-Aesar
H phrase H319: Causes serious eye irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R36: Irritating to eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22A6-3-E Solute Carrier Family 22 Member 6 (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22A6_MOUSE Q8VC69 Solute Carrier Family 22 Member 6, Mouse 2951.20923 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Organic anion transport

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