UCSF

ZINC04096704

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 23 No

CAS Numbers: 13299-20-2 , 585-99-9 , 66009-10-7

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) -4.30 -16.23 -12.24 8 11 0 190 342.297 4

Vendor Notes

Note Type Comments Provided By
Mp [°C] 182 Acros Organics
UniProt Database Links AGAL2_HYPJE; AGAL3_HYPJE; AGAL8_EMENI; AGALA_ASPNG; AGAL_BACTN; AGAL_CELJU; AGAL_ORYSJ; AGAL_SCHPO; AGAL_SULSO; AGLA_THENE; ARALB_ARAEL; LECG2_APLKU; LECT_GANLU; LPLD_BACSU; MEL1_YEASX; MELB_ECOLI; MELB_ENTAE; MELB_KLEPN; MELB_SALTY; MELR_ECOL6; MELR_ECOL ChEBI
Patent Database Links EP1504761; EP1679077; EP1792607; EP1887017; EP1911454; EP1944021; US2005267169; US2007184007; WO2007112492; WO2007132480; WO2007135114 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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