UCSF

ZINC01700069

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 13 No

Popular Name: 1-Nitronaphthalene 1-Nitronaphthalene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 80789-77-1 , 86-57-7 , [86-57-7]

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) 3.06 7.36 -9.35 0 3 0 46 173.171 1 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.318 Bitter DB
BP [°C] 304 Acros Organics
Mp [°C] 56 - 59 Acros Organics
MP 58 TCI
MP 59 - 60 Enamine Building Blocks
MP 59...60 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H330: Fatal if inhaled; H351: Suspected of causing cancer; H228: Flammable solid Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P310: Immediately call a POISON CENTER or doctor/physician; P281: Use personal protective equipment as required; P304 + P340: IF INHALED: Remove victim to fresh air and keep Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
R phrase R25: Toxic if swallowed.; R40: Limited evidence of a carcinogenic effect. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water. Acros Organics
S phrase S28A: After contact with skin, wash immediately with plenty of water.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.