UCSF

ZINC04521979

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 7th, 2005 10 No

Popular Name: 4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE 4,4-DIMETHYL-1,3-CYCLOHEXANEDIONE

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CAS Numbers: 562-46-9 , [562-46-9]

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) 1.23 4.01 -42.84 0 2 -1 40 139.174 0 ↓
Mid Mid (pH 6-8) 0.48 2.96 -9.8 0 2 0 34 140.182 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 102 - 105 Acros Organics
MP 103 TCI
BP [°C] 130 (p=7 torr) Acros Organics
BP 130 / 7 TCI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

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