UCSF

ZINC01545436

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 11 No

CAS Numbers: 2016-57-1 , [2016-57-1]

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) 3.59 5.76 -39.72 3 1 1 28 158.309 8

Vendor Notes

Note Type Comments Provided By
Mp [°C] 12 - 15 Acros Organics
BP [°C] 216 - 218 Acros Organics
PUBCHEM_PATENT_ID EP0519406A3; EP0747383A2; EP0747383A3; EP0801069A1; EP0804441A1; EP0806426A1; US5453539; US5536425; US5668140; WO1993025557A1; WO1996022296A1; WO1998045300A1 IBM Patent Data
H phrase H331: Toxic if inhaled Acros Organics
H phrase H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H311: Toxic in contact with skin 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; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NO Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R24: Toxic in contact with skin.; R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

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