UCSF

ZINC01679972

Annotations

Vendors

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) 3.90 0.97 -3.88 0 0 0 0 186.279 2

Vendor Notes

Note Type Comments Provided By
Mp [°C] 40 Acros Organics
Melting_Point 40? Alfa-Aesar
Melting_Point 40° Alfa-Aesar
Boiling_Point 295-296? Alfa-Aesar
Boiling_Point 295-296° Alfa-Aesar
BP [°C] 296 Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H302: Harmful if swallowed; H315: Causes skin 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; 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 E Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin. 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Patent Database Links US2004152745 ChEBI
PUBCHEM_PATENT_ID US6041157; WO1992002491A1 IBM Patent Data
Hazard XN: Harmful Acros Organics

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

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