UCSF

ZINC01666602

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 6 Yes

Download: MOL2 SDF SMILES Flexibase

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) -0.74 1.62 -8.15 0 2 0 20 87.122 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 20 Acros Organics
Melting_Point 20? Alfa-Aesar
Melting_Point 20° Alfa-Aesar
BP [°C] 164 - 166 Acros Organics
BP 165 TCI
Boiling_Point 165-166? Alfa-Aesar
Boiling_Point 165-166° Alfa-Aesar
Boiling_Point 165? Alfa-Aesar
Boiling_Point 165° Alfa-Aesar
Purity 99% Fluorochem
H phrase H360D: May damage the unborn child Acros Organics
H phrase H360D: May damage the unborn child; H312: Harmful in contact with skin; H332: Harmful if inhaled; H319: Causes serious eye irritation 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; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P304 + P340: IF INHALED: Remove victim to fresh air and keep Acros Organics
R phrase R61: May cause harm to the unborn child. Acros Organics
R phrase R61: May cause harm to the unborn child.; R20/21: Harmful by inhalation and in contact with skin. Acros Organics
S phrase S53: Avoid exposure - obtain special instructions before use. Acros Organics
S phrase S53: Avoid exposure - obtain special instructions before use.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics
PUBCHEM_PATENT_ID US5824115; WO1996031645A1 IBM Patent Data

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

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