Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2005 6 Yes

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) 1.13 3.06 -4.9 1 2 0 29 193.975 0
Ref Reference (pH 7) 1.13 3.05 -6.81 1 2 0 29 193.975 0
Mid Mid (pH 6-8) 1.13 3.55 -34.23 2 2 1 30 194.983 0

Vendor Notes

Note Type Comments Provided By
Melting_Point 135-138? Alfa-Aesar
Melting_Point 135-138° Alfa-Aesar
MP 137 TCI
Purity 94% Fluorochem
Purity 95% Matrix Scientific
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
Warnings Irritant/Light Sensitive Matrix Scientific
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a position comfortable for breathing; P305 + P35 Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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

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