OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Decabromodiphenyl oxide

Odors

No information available

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Decabromodiphenyl oxide
IUPAC Name: 1,2,3,4,5-pentabromo-6-(2,3,4,5,6-pentabromophenoxy)benzene
Molecular Formula: C12Br10O
SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br
Inchi: 1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
Inchi Key: WHHGLZMJPXIBIX-UHFFFAOYSA-N
Cas No: 1163-19-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 0
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 14410
Zinc: ZINC150339491
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 959.17
Mass (g/mol) 949.178
Molar Refractivity 129.96
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 9.23
Hetero Atoms 11
Heavy Atoms 23
Aromatic Heavy Atoms 12
Melting Point (°C) 305
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 11.104
iLOGP 4.56
XLOGP3 10.36
WLOGP 11.10
MLOGP 9.48
ESOL Log S -12.57
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -10.50
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -12.30
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -4.80
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.141
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.9
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0