UCSF

ZINC01529305

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 12 No

Popular Name: undecan-2-one undecan-2-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112-12-9 , [112-12-9]

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) 4.33 2.44 -4.81 0 1 0 17 170.296 8 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.18e-02 g/l DrugBank-experimental
Mp [°C] 11 - 13 Acros Organics
Melting_Point 11-13? Alfa-Aesar
Melting_Point 11-13° Alfa-Aesar
Boiling_Point 228? Alfa-Aesar
Boiling_Point 228° Alfa-Aesar
BP [°C] 231 - 232 Acros Organics
H phrase H411: Toxic to aquatic life with long lasting effects Acros Organics
Hazard N: Dangerous for the environment Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
R phrase 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
Patent Database Links US2004229326; US2005282878; WO2005075484; WO2007116013; WO2007116015; WO2008116321 ChEBI

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