2-HEXYL-5 OR 6-KETO-1,4-DIOXANE

Relevant Data

From www.fda.gov

2D Structure
CID	6455146
IUPAC Name	5-hexyl-1,4-dioxan-2-one
InChI	InChI=1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3
InChI Key	KBOAQIXMCPQXIP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC1COC(=O)CO1
Molecular Formula	C10H18O3
Wikipedia	2-hexyl-5-keto-1,4-dioxane

From Pubchem

Property Name	Property Value
Molecular Weight	186.251
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	156.0
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 k 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 B S g g A I C C A A A B A A I A A C Q C A I A A A A A A A A A A A B A A A A B A A I A A A Q C A A A E A A A C A A G A w K 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	186.126
Exact Mass	186.126
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9124
Human Intestinal Absorption	HIA+	0.9885
Caco-2 Permeability	Caco2+	0.6925
P-glycoprotein Substrate	Non-substrate	0.5130
P-glycoprotein Inhibitor	Non-inhibitor	0.7723
P-glycoprotein Inhibitor	Non-inhibitor	0.9476
Renal Organic Cation Transporter	Non-inhibitor	0.7802
Distribution
Subcellular localization	Mitochondria	0.7362
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8625
CYP450 2D6 Substrate	Non-substrate	0.8133
CYP450 3A4 Substrate	Non-substrate	0.6283
CYP450 1A2 Inhibitor	Non-inhibitor	0.7324
CYP450 2C9 Inhibitor	Non-inhibitor	0.9161
CYP450 2D6 Inhibitor	Non-inhibitor	0.9160
CYP450 2C19 Inhibitor	Non-inhibitor	0.7566
CYP450 3A4 Inhibitor	Non-inhibitor	0.9752
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9370
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9091
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8649
AMES Toxicity	Non AMES toxic	0.8903
Carcinogens	Non-carcinogens	0.9135
Fish Toxicity	Low FHMT	0.6490
Tetrahymena Pyriformis Toxicity	High TPT	0.9351
Honey Bee Toxicity	High HBT	0.6123
Biodegradation	Not ready biodegradable	0.5594
Acute Oral Toxicity	III	0.7957
Carcinogenicity (Three-class)	Non-required	0.5755

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.4778	LogS
Caco-2 Permeability	1.1088	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3429	LD50, mol/kg
Fish Toxicity	2.2476	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3661	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dioxanes
Subclass	1,4-dioxanes
Intermediate Tree Nodes	Not available
Direct Parent	1,4-dioxanes
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Para-dioxane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.

From ClassyFire

Chemical Names:	2-HEXYL-5 OR 6-KETO-1,4-DIOXANE
CAS number:	65504-97-4
JECFA number:	1486
FEMA number:	2574
Evaluation year:	2005
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Report:	TRS 934-JECFA 65/36
Tox Monograph:	FAS 56-JECFA 65
Specification:	COMPENDIUM ADDENDUM 13/FNP 52 Add. 13/55