UCSF

ZINC01677582

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: 1,8-Diaminooctane 1,8-Diaminooctane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 373-44-4 , 7613-16-3 , [373-44-4]

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) 0.48 1.59 -88.8 6 2 2 55 146.278 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.43e+00 g/l DrugBank-experimental
BP [°C] 225 - 226 Acros Organics
Boiling_Point 225-226? Alfa-Aesar
Boiling_Point 225-226° Alfa-Aesar
BP 240 TCI
Mp [°C] 50 - 54 Acros Organics
Melting_Point 50-54? Alfa-Aesar
Melting_Point 50-54° Alfa-Aesar
Hazard C: Corrosive Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage; H302: Harmful if swallowed; H317: May cause an allergic skin reaction Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CEN Acros Organics
R phrase R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAO-1-E Polyamine Oxidase (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.91 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAO_MAIZE O64411 Polyamine Oxidase, Maize 300 0.91 Binding ≤ 1μM
PAO_MAIZE O64411 Polyamine Oxidase, Maize 300 0.91 Binding ≤ 10μM

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