UCSF

ZINC00391826

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 9 Yes

Popular Name: Orcinol Orcinol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3,5-Dihydroxytoluene , 325146-81-4 , 504-15-4 , 6153-39-5 , Diacetato[(R)-(+)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II),  Ru(OAc)2[(R)-binap] , [504-15-4] , [6153-39-5]

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) 1.36 -0.54 -5.48 2 2 0 40 124.139 0 ↓
Hi High (pH 8-9.5) 0.87 2.41 -47.04 0 2 -1 40 123.131 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 105 - 110 Acros Organics
Melting_Point 106-108? Alfa-Aesar
Melting_Point 106-108° Alfa-Aesar
MP 109° Fluorochem
MP 110 TCI
BP 147 / 5 TCI
Boiling_Point 147?/5mm Alfa-Aesar
Boiling_Point 147°/5mm Alfa-Aesar
Boiling_Point 287-290? Alfa-Aesar
Boiling_Point 287-290° Alfa-Aesar
BP [°C] 290 Acros Organics
BP 290° Fluorochem
Mp [°C] 56 - 61 Acros Organics
Melting_Point 56-60? Alfa-Aesar
Melting_Point 56-60° Alfa-Aesar
MP 59 TCI
MP 61° Fluorochem
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% APIChem
Purity 99% Fluorochem
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H302: Harmful if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
UniProt Database Links OMT1_SORBI ChEBI
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; 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 Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase 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
PUBCHEM_PATENT_ID WO1998050356A1 IBM Patent Data
Patent Database Links WO2005035473 ChEBI
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50185-2-O Staphylococcus Aureus (cluster #2 Of 4), Other Other 4030 0.84 Functional ≤ 10μM
Z50186-1-O Staphylococcus Epidermidis (cluster #1 Of 2), Other Other 4030 0.84 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50185 Z50185 Staphylococcus Aureus 4030 0.84 Functional ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 4030 0.84 Functional ≤ 10μM

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

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