Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 27th, 2004 |
17 |
Yes
|
Other Names:
1,1'-Biphenyl, 3,3',4,4',5-pentachloro-; 3,3',4,4',5-Pentachloro-1,1'-biphenyl; 3,3',4,4',5-Pentachlorobiphenyl; 3,3,4,4,5-PENTACHLOROBIPHENYL(SEE ALSO TOXIC EQUIVALENCY FACTOR EVALUATION (PENTACHLOROBIPHENYL)); 3,4,3',4',5'-Pentachlorobiphenyl; 3,4,5,3',
3,3',4,4',5-Pentachlorobiphenyl; 3,4,3',4',5'-Pentachlorobiphenyl; 3,4,5,3',4'-Penta coplanar polychlorinated biphenyl; 3,4,5,3',4'-Pentachlorobiphenyl; PCB 126
3,3',4,4',5-Pentachlorobiphenyl; 57465-28-8; C14573; PCB 126
MFCD00152730
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SMILES
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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)
|
6.91 |
1.05 |
-4.08 |
0 |
0 |
0 |
0 |
326.437 |
1 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| UniProt Database Links |
SBP1_RAT |
ChEBI |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
11 |
0.66 |
ADME/T ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Endogenous sterols |
|
|
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) |
|
|
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) |
|
No pre-computed analogs available. Try a structural similarity search.
