3,3-Diethoxybutan-2-one

Chemical name	3,3-Diethoxybutan-2-one
CAS number	51933-13-2
Flavouring type	substances
FL No.	07.152
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	10909862
IUPAC Name	3,3-diethoxybutan-2-one
InChI	InChI=1S/C8H16O3/c1-5-10-8(4,7(3)9)11-6-2/h5-6H2,1-4H3
InChI Key	PMZTXJBJUNAPSO-UHFFFAOYSA-N
Canonical SMILES	CCOC(C)(C(=O)C)OCC
Molecular Formula	C8H16O3

From Pubchem

Property Name	Property Value
Molecular Weight	160.213
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	125.0
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 S g g A I C C A A A B A A I A I A Q A A I A A A A A A A A A A A F A A A A Q A A A A A A Q i A A A A 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	35.5
Monoisotopic Mass	160.11
Exact Mass	160.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9467
Human Intestinal Absorption	HIA+	0.9848
Caco-2 Permeability	Caco2+	0.6002
P-glycoprotein Substrate	Non-substrate	0.6833
P-glycoprotein Inhibitor	Non-inhibitor	0.7648
P-glycoprotein Inhibitor	Inhibitor	0.5106
Renal Organic Cation Transporter	Non-inhibitor	0.8829
Distribution
Subcellular localization	Mitochondria	0.8007
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8798
CYP450 2D6 Substrate	Non-substrate	0.8922
CYP450 3A4 Substrate	Non-substrate	0.6187
CYP450 1A2 Inhibitor	Non-inhibitor	0.8095
CYP450 2C9 Inhibitor	Non-inhibitor	0.8923
CYP450 2D6 Inhibitor	Non-inhibitor	0.9419
CYP450 2C19 Inhibitor	Non-inhibitor	0.9184
CYP450 3A4 Inhibitor	Non-inhibitor	0.9633
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8259
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9935
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8842
AMES Toxicity	Non AMES toxic	0.6525
Carcinogens	Carcinogens	0.7128
Fish Toxicity	High FHMT	0.6085
Tetrahymena Pyriformis Toxicity	High TPT	0.8241
Honey Bee Toxicity	High HBT	0.8341
Biodegradation	Not ready biodegradable	0.5694
Acute Oral Toxicity	III	0.5323
Carcinogenicity (Three-class)	Non-required	0.6808

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1829	LogS
Caco-2 Permeability	0.8337	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3151	LD50, mol/kg
Fish Toxicity	2.2266	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0701	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Acetals
Direct Parent	Ketals
Alternative Parents	Aldehydes Ketones Hydrocarbon derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ketal - Ketone - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aldehyde - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.