(Z,Z)-3,6-Dodecadienal

Chemical name	(Z,Z)-3,6-Dodecadienal
CAS number	13553-09-8
COE number	2121
Flavouring type	substances
FL No.	05.082
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	3025679
IUPAC Name	dodeca-3,6-dienal
InChI	InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,12H,2-5,8,11H2,1H3
InChI Key	KPYAJCQYTVRFPU-UHFFFAOYSA-N
Canonical SMILES	CCCCCC=CCC=CCC=O
Molecular Formula	C12H20O

From Pubchem

Property Name	Property Value
Molecular Weight	180.291
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	8
Complexity	157.0
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 E A A A g A A A I A A Q A A A A A A g A A I A A M 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 = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	180.151
Exact Mass	180.151
XLogP3	None
XLogP3-AA	3.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	2
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9853
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8653
P-glycoprotein Substrate	Non-substrate	0.6426
P-glycoprotein Inhibitor	Non-inhibitor	0.8460
P-glycoprotein Inhibitor	Non-inhibitor	0.8169
Renal Organic Cation Transporter	Non-inhibitor	0.8853
Distribution
Subcellular localization	Plasma membrane	0.6168
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7985
CYP450 2D6 Substrate	Non-substrate	0.8648
CYP450 3A4 Substrate	Non-substrate	0.7037
CYP450 1A2 Inhibitor	Inhibitor	0.8016
CYP450 2C9 Inhibitor	Non-inhibitor	0.9391
CYP450 2D6 Inhibitor	Non-inhibitor	0.9654
CYP450 2C19 Inhibitor	Non-inhibitor	0.9524
CYP450 3A4 Inhibitor	Non-inhibitor	0.9832
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8166
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7607
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8778
AMES Toxicity	Non AMES toxic	0.9128
Carcinogens	Carcinogens	0.5710
Fish Toxicity	High FHMT	0.9621
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.7388
Biodegradation	Ready biodegradable	0.6018
Acute Oral Toxicity	III	0.6225
Carcinogenicity (Three-class)	Non-required	0.7077

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0622	LogS
Caco-2 Permeability	1.3687	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6468	LD50, mol/kg
Fish Toxicity	-0.5750	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3352	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	Hydrocarbon derivatives Alpha-hydrogen aldehydes Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain aldehyde - Alpha-hydrogen 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.