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Diammonium sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diammonium sulfide
IUPAC Name: diazanium;sulfide
Molecular Formula: C8H16O
SMILES: [NH4+].[NH4+].[S-2]
Inchi: 1S/2H3N.S/h2*1H3;/q;;-2/p+2
Inchi Key: UYJXRRSPUVSSMN-UHFFFAOYSA-P
Cas No: 12135-76-1

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 25519
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 68.041
Molar Refractivity 40.77
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 0
Boiling Point (°C@760.00mm Hg) 146.30  
Vapor Pressure (mmHg@25.00 °C) 450
Vapor Density (Air =1) 2.3
Fraction Csp3 0.88
LogP
iLOGP 2.34
XLOGP3 2.36
WLOGP 2.40
MLOGP 2.07
ESOL Log S -1.86
ESOL Solubility (mg/ml) 1.78
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.36
Ali Solubility (mg/ml) 0.56
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.21
Silicos-IT Solubility (mg/ml) 0.78
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding -0.041
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.111
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
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