UCSF

ZINC00394652

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 8 Yes

Popular Name: 1,3-Cyclohexanediol 1,3-Cyclohexanediol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108-46-3 , 504-01-8 , 5515-64-0 , 823-18-7 , [504-01-8]

Download: MOL2 SDF SMILES Flexibase

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) 0.20 -1.68 -4.03 2 2 0 40 116.16 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 115 TCI
BP 135 / 13 TCI
BP [°C] 246 - 247 Acros Organics
Boiling_Point 246-247? Alfa-Aesar
Boiling_Point 246-247° Alfa-Aesar
Mp [°C] 30 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Melting_Point ca 30? Alfa-Aesar
Melting_Point ca 30° Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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

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