UCSF

ZINC05112523

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 21st, 2006 6 Yes

Popular Name: 2-Butene-1,4-diol 2-Butene-1,4-diol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110-64-5 , 6117-80-2 , 821-11-4 , [110-64-5] , [68792-52-9] , [821-11-4]

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) -0.43 -3.15 -5.18 2 2 0 40 88.106 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 127 / 10 TCI
BP [°C] 235 Acros Organics
MP 25 TCI
Mp [°C] 7 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: 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. 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.