UCSF

ZINC02169273

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 13 No

Popular Name: 4-phenylbutyl isothiocyanate 4-phenylbutyl isothiocyanate

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CAS Number: 61499-10-3

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) 4.20 -0.46 -2.91 0 1 0 12 191.299 5 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 148 - 150 (p=3 torr) Acros Organics
Hazard C: Corrosive Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed; H318: Causes serious eye damage; H332: Harmful if inhaled; H312: Harmful 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; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R34: Causes burns. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; 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 Acros Organics

Activity (Go SEA)

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

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