UCSF

ZINC00157526

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 8 Yes

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) 1.15 -0.37 -4.01 3 2 0 46 109.128 0

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.16e+02 g/l DrugBank-experimental
Boiling_Point 150?/11mm Alfa-Aesar
Boiling_Point 150°/11mm Alfa-Aesar
BP [°C] 164 (p=11.25 torr) Acros Organics
Mp [°C] 172 - 177 Acros Organics
Melting_Point 173-177? Alfa-Aesar
Melting_Point 173-177° Alfa-Aesar
MP 175 TCI
MP 176 TCI
UniProt Database Links 3HAPM_CUPPJ; ACDH_PSESP; AMNA_COMTE; AMNA_PSESP; AMNB_COMTE; AMNB_PSESP; AMNC_PSESP; AMND_PSESP; AMNE_PSESP; AMNF_PSESP; GRIE_STRGG; GRIF_STRGG; HABA_PSEPS; HABB_PSEPS; HOA_PSESP; UD2B4_HUMAN ChEBI
Purity 95% Fluorochem
Purity 98% Fluorochem
Patent Database Links EP0937713; EP1422218; EP1598049; EP1634572; EP1752192; EP1760072; GB2211517; US2003110578; US2003172470; US2003182735; US2003192132; US2004016063; US2004147515; US2004200010; US2004235792; US2005005370; US2005015893; US2005081310; US2008280989; US3674902 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H332: Harmful if inhaled; H341: Suspected of causing genetic defects Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
P phrase P281: Use personal protective equipment as required; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R68: Possible risks of irreversible effects. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water.; S36/37: Wear suitable protective clothing and gloves. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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