UCSF

ZINC01504642

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2004 13 Yes

Popular Name: Diphenyl ether Diphenyl ether

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 101-84-8 , 1965-09-9 , 2215-89-6 , 8004-13-5

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) 3.69 7.41 -4.6 0 1 0 9 170.211 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 12-14? Alfa-Aesar
Melting_Point 12-14° Alfa-Aesar
Mp [°C] 13 Acros Organics
Boiling_Point 257? Alfa-Aesar
Boiling_Point 257° Alfa-Aesar
BP 258 TCI
Boiling_Point 258-260? Alfa-Aesar
Boiling_Point 258-260° Alfa-Aesar
BP [°C] 259 Acros Organics
Mp [°C] 26 - 30 Acros Organics
Melting_Point 26-29? Alfa-Aesar
Melting_Point 26-29° Alfa-Aesar
PUBCHEM_PATENT_ID EP0906261A1; US6041157 IBM Patent Data
Patent Database Links EP1411056; GB2160099; GB2369616; US2002019403; US2003124053; US2005154007; US2007248678; US2008058336 ChEBI
UniProt Database Links FABI_ENTFA; FABI_STAA8 ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H410: Very toxic to aquatic life with long lasting effects Acros Organics
H phrase H319: Causes serious eye irritation; H411: Toxic to aquatic life with long lasting effects Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P273: Avoid release to the environment; 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: 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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P261: Avoid breathing dus Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
R phrase R36: Irritating to eyes.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Hazard XI: Irritant Acros Organics
Hazard XI: Irritant; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LKHA4-2-E Leukotriene A4 Hydrolase (cluster #2 Of 2), Eukaryotic Eukaryotes 6010 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LKHA4_HUMAN P09960 Leukotriene A4 Hydrolase, Human 6010 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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