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Disul

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Disul
IUPAC Name: 2-(2,4-dichlorophenoxy)ethyl hydrogen sulfate
Molecular Formula: C8H8Cl2O5S
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)O
Inchi: 1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)
Inchi Key: HJEINPVZRDJRBY-UHFFFAOYSA-N
Cas No: 149-26-8

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 8701
Zinc: ZINC1692372
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 287.12
Mass (g/mol) 285.947
Molar Refractivity 59.38
Net Charge -1
HBD 1
HBA 5
Rt Bonds 5
Rings 1
TPSA 81.21
Hetero Atoms 8
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 170
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.192
iLOGP 1.63
XLOGP3 2.61
WLOGP 3.27
MLOGP 1.66
ESOL Log S -3.21
ESOL Solubility (mg/ml) 0.176
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.97
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.16
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.20
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.159
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.83
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0