UCSF

ZINC06827585

Substance Information

In ZINC since Heavy atoms Benign functionality
April 26th, 2006 8 Yes

CAS Numbers: 615-42-9 , [615-42-9]

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) 4.05 6.54 -2.55 0 0 0 0 329.906 0

Vendor Notes

Note Type Comments Provided By
BP [°C] 152 (p=15 torr) Acros Organics
BP 152 / 15 TCI
BP 152°/15mm Matrix Scientific
MP 23-25° Oakwood Chemical
Boiling_Point 282? Alfa-Aesar
Boiling_Point 282° Alfa-Aesar
Purity 98% Matrix Scientific
H phrase H335: May cause respiratory irritation Acros Organics
H phrase H335: May cause respiratory irritation; H315: Causes skin irritation; H318: Causes serious eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
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
R phrase R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. 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.