UCSF

ZINC01532765

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: Cyclohexanol Cyclohexanol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108-93-0 , 108-95-2 , 2138-20-7 , 66522-78-9 , [108-93-0]

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) 1.59 1.52 -2.23 1 1 0 20 100.161 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.72e+01 g/l DrugBank-experimental
Boiling_Point 160-161? Alfa-Aesar
Boiling_Point 160-161° Alfa-Aesar
BP [°C] 161 Acros Organics
MP 22-24° Oakwood Chemical
Mp [°C] 23 Acros Organics
Melting_Point 23-24? Alfa-Aesar
Melting_Point 23-24° Alfa-Aesar
Purity 99% Fluorochem
UniProt Database Links ADHN_RHOER; CPNA_COMS9; CPNA_COMTE; FDM_PSEPU; OR43A_DROME; PHZF_PSEAE; PHZF_PSECL; PHZF_PSEFL; TAAR3_HUMAN; TAAR3_MOUSE; TAAR3_RAT ChEBI
Patent Database Links EP0775703; EP0825165; EP0854127; EP0990631; EP1020445; EP1072599; EP1072600; EP1074548; EP1300392; EP1336609; EP1431295; EP1431296; EP1437350; EP1466906; EP1586578; EP1634571; EP1707205; EP1709965; EP1754693; EP1834627; EP1852415; EP1862442; EP1992616; GB ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H332: Harmful if inhaled Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed. Acros Organics
R phrase R20/22: Harmful by inhalation and if swallowed.; R37/38: Irritating to respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_PATENT_ID WO2000014095A1; WO2000038666A2 IBM Patent Data
Hazard XN: Harmful Acros Organics

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

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