UCSF

ZINC00158116

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 7 Yes

Popular Name: Isovaleramide Isovaleramide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 541-46-8 , [541-46-8]

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) 0.70 0.35 -6.78 2 2 0 43 101.149 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 134-138? Alfa-Aesar
Melting_Point 134-138° Alfa-Aesar
Mp [°C] 135 - 137 Acros Organics
Boiling_Point 232? Alfa-Aesar
Boiling_Point 232° Alfa-Aesar
Therapy anticonvulsant, antimigraine, analgesic SMDC Pharmakon
Target Dehydrogenase Selleck Chemicals
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Target Others Selleck Chemicals
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

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