tr-2, tr-4-Undecadienal

Chemical name	tr-2, tr-4-Undecadienal
CAS number	30361-29-6
Flavouring type	substances
FL No.	05.196
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	5367531
IUPAC Name	(2E,4E)-undeca-2,4-dienal
InChI	InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+
InChI Key	UVIUIIFPIWRILL-XBLVEGMJSA-N
Canonical SMILES	CCCCCCC=CC=CC=O
Molecular Formula	C11H18O
Wikipedia	2,4-undecadienal

From Pubchem

Property Name	Property Value
Molecular Weight	166.264
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Complexity	145.0
CACTVS Substructure Key Fingerprint	A A A D c e B w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A A A A E g I A A I A A Q A A A A A A g A A I g Y M A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	166.136
Exact Mass	166.136
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9837
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8589
P-glycoprotein Substrate	Non-substrate	0.6362
P-glycoprotein Inhibitor	Non-inhibitor	0.8612
P-glycoprotein Inhibitor	Non-inhibitor	0.6085
Renal Organic Cation Transporter	Non-inhibitor	0.8834
Distribution
Subcellular localization	Plasma membrane	0.5260
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7894
CYP450 2D6 Substrate	Non-substrate	0.8567
CYP450 3A4 Substrate	Non-substrate	0.7325
CYP450 1A2 Inhibitor	Inhibitor	0.7244
CYP450 2C9 Inhibitor	Non-inhibitor	0.9285
CYP450 2D6 Inhibitor	Non-inhibitor	0.9653
CYP450 2C19 Inhibitor	Non-inhibitor	0.9519
CYP450 3A4 Inhibitor	Non-inhibitor	0.9911
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7617
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7909
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8947
AMES Toxicity	Non AMES toxic	0.9446
Carcinogens	Carcinogens	0.5691
Fish Toxicity	High FHMT	0.9797
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.7513
Biodegradation	Ready biodegradable	0.6163
Acute Oral Toxicity	III	0.8135
Carcinogenicity (Three-class)	Non-required	0.6467

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1892	LogS
Caco-2 Permeability	1.4002	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5307	LD50, mol/kg
Fish Toxicity	-0.9070	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.7259	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Aldehydes
Direct Parent	Medium-chain aldehydes
Alternative Parents	Enals Hydrocarbon derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.