UCSF

ZINC12358683

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 8 No

CAS Numbers: 110-16-7 , 97-67-6

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) -0.68 3.72 -118.52 0 4 -2 80 114.056 2

Vendor Notes

Note Type Comments Provided By
Mp [°C] 134 - 138 Acros Organics
H phrase H317: May cause an allergic skin reaction Acros Organics
H phrase H317: May cause an allergic skin reaction; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed 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; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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