UCSF

ZINC01681254

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 15 Yes

Popular Name: 2,6-Di-tert-butylphenol 2,6-Di-tert-butylphenol

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CAS Numbers: 128-39-2 , [128-39-2]

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) 5.04 7.21 -2.33 1 1 0 20 206.329 2 ↓

Vendor Notes

Note Type Comments Provided By
mp 154 MolMall (formerly Molecular Diversity Preservation International)
Boiling_Point 252-253? Alfa-Aesar
Boiling_Point 252-253° Alfa-Aesar
BP [°C] 253 Acros Organics
Mp [°C] 35 - 38 Acros Organics
Melting_Point 35-38? Alfa-Aesar
Melting_Point 35-38° Alfa-Aesar
MP 35...38 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H411: Toxic to aquatic life with long lasting effects Acros Organics
H phrase H411: Toxic to aquatic life with long lasting effects; H302: Harmful if swallowed Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
P phrase P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Acros Organics
S phrase S29: Do not empty into drains. Acros Organics
S phrase S29: Do not empty into drains.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. Acros Organics
PUBCHEM_PATENT_ID WO1997040077A1 IBM Patent Data
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 510 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 510 0.59 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 510 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

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

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