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)
3.80
7.27
-3.23
0
0
0
0
162.619
0
↓
Vendor Notes
Note Type
Comments
Provided By
BP [°C]
256
Acros Organics
Mp [°C]
57 - 60
Acros Organics
MP
59
TCI
Purity
95%
Fluorochem
H phrase
H319: Causes serious eye irritation
Acros Organics
H phrase
H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation
Acros Organics
P phrase
P261: Avoid breathing dust/fume/gas/mist/vapors/spray
Acros Organics
P phrase
P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water
Acros Organics
R phrase
R36/37/38: Irritating to eyes, respiratory system and skin.
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.; S37/39: Wear suitable gloves and eye/face protection.
Acros Organics
Hazard
XI: Irritant
Acros Organics
Clustered Target Annotations
Code
Organism Class
Affinity (nM)
LE (kcal/mol/atom) Type
CP2A6-5-E
Cytochrome P450 2A6 (cluster #5 Of 5), Eukaryotic
Eukaryotes
5400
0.67
ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot
Swissprot
Affinity (nM)
LE (kcal/mol/atom) Type
CP2A6_HUMAN
P11509
Cytochrome P450 2A6, Human
5395.10623
0.67
ADME/T ≤ 10μM
Reactome Annotations from Targets (via Uniprot)
Description
Species
CYP2E1 reactions
Xenobiotics
No pre-computed analogs available. Try a structural similarity search .
