UCSF

ZINC01531087

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 8 No

Popular Name: 2-Heptanone 2-Heptanone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110-43-0 , 775515-10-1

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) 2.31 1.96 -4.94 0 1 0 17 114.188 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 35 Acros Organics
Melting_Point 35? Alfa-Aesar
Melting_Point 35° Alfa-Aesar
BP [°C] 149 - 150 Acros Organics
Boiling_Point 149-150? Alfa-Aesar
Boiling_Point 149-150° Alfa-Aesar
BP 151 TCI
Target Caspase-3(P42574) Herbal Ingredients Targets
Patent Database Links EP1336609; WO2005021515; WO2005058820; WO2005070931 ChEBI
H phrase H332: Harmful if inhaled Acros Organics
H phrase H332: Harmful if inhaled; H302: Harmful if swallowed; H336: May cause drowsiness or dizziness; H226: Flammable liquid and vapor Acros Organics
UniProt Database Links OR1A_DROME; OR24A_DROME; OR45A_DROME; OR49A_DROME; OR67B_DROME; OR74A_DROME; OR85B_DROME ChEBI
P phrase P280: Wear protective gloves/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/eye protection/face protection; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P264: Wash face, hands and any exposed skin thoroughly after handling; P261: Avoid breathing dust/fume/gas/mist/vapors/sp Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20/22: Harmful by inhalation and if swallowed.; R67: Vapours may cause drowsiness and dizziness. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XN: Harmful Acros Organics

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