UCSF

ZINC22054130

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2008 32 Yes

Popular Name: 2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-carboxybenzoate 2-(3,6-Bis(dimethylamino)xanthyl…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 91809-66-4 , [91809-66-4]

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) 1.99 13.97 -145.79 0 7 0 98 429.452 5 ↓
Ref Reference (pH 7) 1.12 12.91 -88.91 0 7 -1 100 429.452 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID WO1999054510A2; WO2000058505A1 IBM Patent Data

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