UCSF

ZINC00901552

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2004 6 No

CAS Numbers: 59-52-9 , [59-52-9]

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) 0.31 -0.07 -2.95 1 1 0 20 124.23 2
Hi High (pH 8-9.5) 0.31 0.47 -38.82 1 1 -1 20 123.222 2

Vendor Notes

Note Type Comments Provided By
BP [°C] 120 (p=15 torr) Acros Organics
Boiling_Point 120?/15mm Alfa-Aesar
Boiling_Point 120°/15mm Alfa-Aesar
ALOGPS_SOLUBILITY 2.76e+00 g/l DrugBank-approved
UniProt Database Links CEL_BOVIN; CEL_HUMAN; CEL_MOUSE; CEL_RAT; CLCA1_MOUSE; DTX3L_HUMAN; GABAT_SCHPO; GABAT_YEAST; LECG_BITAR; S27A5_HUMAN; S27A5_MOUSE; S27A5_RAT; SNC1_ARATH ChEBI
therap chelating agent (As, Au, Hg antidote) MicroSource Spectrum
Therapy chelating agent (As, Au, Hg) SMDC Pharmakon
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H301: Toxic if swallowed; H311: Toxic in contact with skin; H331: Toxic if inhaled Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; 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/f Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/38: Irritating to eyes and skin.; R43: May cause sensitisation by skin contact. Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S24: Avoid contact with skin. Acros Organics
S phrase S24: Avoid contact with skin.; 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
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.