1,1,3-Triethoxypropane

Chemical name	1,1,3-Triethoxypropane
CAS number	7789-92-6
COE number	10075
Flavouring type	substances
FL No.	06.097
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	24624
IUPAC Name	1,1,3-triethoxypropane
InChI	InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
InChI Key	LGICWIVABSMSDK-UHFFFAOYSA-N
Canonical SMILES	CCOCCC(OCC)OCC
Molecular Formula	C9H20O3
Wikipedia	1,1,3-triethoxypropane

From Pubchem

Property Name	Property Value
Molecular Weight	176.256
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Complexity	79.8
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 A A A A A A A A G g A A A A A A C A C w g A M C C A A A B 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 Q A A A A A A A i A A A B A A A E 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 = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	176.141
Exact Mass	176.141
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9685
Human Intestinal Absorption	HIA+	0.9890
Caco-2 Permeability	Caco2+	0.6445
P-glycoprotein Substrate	Non-substrate	0.5970
P-glycoprotein Inhibitor	Non-inhibitor	0.8159
P-glycoprotein Inhibitor	Non-inhibitor	0.9294
Renal Organic Cation Transporter	Non-inhibitor	0.8515
Distribution
Subcellular localization	Mitochondria	0.5205
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8821
CYP450 2D6 Substrate	Non-substrate	0.8665
CYP450 3A4 Substrate	Non-substrate	0.6456
CYP450 1A2 Inhibitor	Non-inhibitor	0.8572
CYP450 2C9 Inhibitor	Non-inhibitor	0.9144
CYP450 2D6 Inhibitor	Non-inhibitor	0.9190
CYP450 2C19 Inhibitor	Non-inhibitor	0.8798
CYP450 3A4 Inhibitor	Non-inhibitor	0.9561
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8643
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7856
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8544
AMES Toxicity	Non AMES toxic	0.7157
Carcinogens	Carcinogens	0.5969
Fish Toxicity	High FHMT	0.5936
Tetrahymena Pyriformis Toxicity	High TPT	0.8085
Honey Bee Toxicity	High HBT	0.7757
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	III	0.9622
Carcinogenicity (Three-class)	Non-required	0.6153

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1247	LogS
Caco-2 Permeability	0.9777	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0107	LD50, mol/kg
Fish Toxicity	1.5702	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2162	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Acetals
Alternative Parents	Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl ether - Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.