UCSF

ZINC03877501

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 28th, 2005 25 No

Popular Name: Pseudoisocyanine iodide Pseudoisocyanine iodide

Find On: PubMed — Wikipedia — Google

CAS Number: 977-96-8

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) 1.82 14.05 -21.35 0 2 1 9 327.451 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 273 Acros Organics
Melting_Point 273? dec. Alfa-Aesar
H phrase H300: Fatal if swallowed; H312: Harmful in contact with skin; H330: Fatal if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H301: Toxic if swallowed 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; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G Acros Organics
R phrase R21: Harmful in contact with skin.; R26/28: Very toxic by inhalation and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. Acros Organics
S phrase S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). Acros Organics
Hazard T+: Very toxic Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 2700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NQO2_HUMAN P16083 Quinone Reductase 2, Human 2700 0.31 Binding ≤ 10μM

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