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trans-2,cis-6-Nonadienal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: trans-2,cis-6-Nonadienal
IUPAC Name: (2E,6Z)-nona-2,6-dienal
Molecular Formula: C6H6O6
SMILES: CCC=CCCC=CC=O
Inchi: 1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
Inchi Key: HZYHMHHBBBSGHB-ODYTWBPASA-N
Cas No: 557-48-2

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 643731
Zinc: ZINC4529351
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.11
Mass (g/mol) 138.104
Molar Refractivity 35.80
Net Charge
HBD 3
HBA 6
Rt Bonds 4
Rings
TPSA 111.90
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 187.00 
Vapor Pressure (mmHg@25.00 °C) 0.28
Vapor Density (Air =1) >1
Fraction Csp3 0.17
LogP 2.488
iLOGP 0.02
XLOGP3 -0.97
WLOGP -0.44
MLOGP -0.77
ESOL Log S -0.04
ESOL Solubility (mg/ml) 157
ESOL Solubility (mol/l) 0.903
ESOL Class: esol_class Very soluble
Ali Log S -0.89
Ali Solubility (mg/ml) 22.2
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw 1.51
Silicos-IT Solubility (mg/ml) 5600
Silicos-IT Solubility (mol/l) 32.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.05
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.62
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.464
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