UCSF

ZINC01683353

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 No

Popular Name: 1,3-Dinitrobenzene 1,3-Dinitrobenzene

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CAS Numbers: 99-65-0 , [99-65-0]

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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) 1.83 5.92 -9.86 0 6 0 92 168.108 2 ↓
Hi High (pH 8-9.5) 0.69 1.88 -3.22 1 2 0 21 123.155 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.47e-01 g/l DrugBank-experimental
MP 85-87° Oakwood Chemical
MP 89 - 91 Enamine Building Blocks
MP 89...91 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
MP 90 TCI
purity 95 Enamine Building Blocks
Purity 95% Fluorochem
UniProt Database Links GSTO1_HUMAN; PSB10_RAT; PSB1_RAT; PSB2_RAT; PSB5_RAT ChEBI

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