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(3Z,6Z)-3,6-Nonadienal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: (3Z,6Z)-3,6-Nonadienal
IUPAC Name: (3Z,6Z)-nona-3,6-dienal
Molecular Formula: C8H14O2
SMILES: CCC=CCC=CCC=O
Inchi: 1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6-
Inchi Key: FIDBXHOCOXRPRO-CWWKMNTPSA-N
Cas No: 21944-83-2

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5352808
Zinc: ZINC14614317
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 138.104
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 201.80 
Vapor Pressure (mmHg@25.00 °C) 0.3
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.488
iLOGP 2.52
XLOGP3 1.81
WLOGP 1.91
MLOGP 1.85
ESOL Log S -1.53
ESOL Solubility (mg/ml) 4.18
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -1.98
Ali Solubility (mg/ml) 1.48
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.62
Silicos-IT Solubility (mg/ml) 3.4
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.514
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.393
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