DIETHYLENE GLYCOL MONOBUTYL ETHER

Mainterm	DIETHYLENE GLYCOL MONOBUTYL ETHER
CAS Reg.No.(or other ID)	112-34-5
Regnum	175.105 178.3910 176.180

From www.fda.gov

2D Structure
CID	8177
IUPAC Name	2-(2-butoxyethoxy)ethanol
InChI	InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3
InChI Key	OAYXUHPQHDHDDZ-UHFFFAOYSA-N
Canonical SMILES	CCCCOCCOCCO
Molecular Formula	C8H18O3
Wikipedia	diethylene glycol monobutyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	162.229
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Complexity	66.4
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 C A A A C A C g g A I C A A A A B 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 B E A A A A A A C A A A E A A A D 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	38.7
Monoisotopic Mass	162.126
Exact Mass	162.126
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+	0.8999
Human Intestinal Absorption	HIA+	0.9950
Caco-2 Permeability	Caco2+	0.6173
P-glycoprotein Substrate	Substrate	0.5745
P-glycoprotein Inhibitor	Non-inhibitor	0.6956
P-glycoprotein Inhibitor	Non-inhibitor	0.7796
Renal Organic Cation Transporter	Non-inhibitor	0.8684
Distribution
Subcellular localization	Mitochondria	0.4761
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7992
CYP450 2D6 Substrate	Non-substrate	0.8431
CYP450 3A4 Substrate	Non-substrate	0.7192
CYP450 1A2 Inhibitor	Non-inhibitor	0.8674
CYP450 2C9 Inhibitor	Non-inhibitor	0.8744
CYP450 2D6 Inhibitor	Non-inhibitor	0.9501
CYP450 2C19 Inhibitor	Non-inhibitor	0.8564
CYP450 3A4 Inhibitor	Non-inhibitor	0.9321
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9581
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8683
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7268
AMES Toxicity	Non AMES toxic	0.9717
Carcinogens	Non-carcinogens	0.5961
Fish Toxicity	High FHMT	0.6344
Tetrahymena Pyriformis Toxicity	Low TPT	0.6031
Honey Bee Toxicity	High HBT	0.6673
Biodegradation	Ready biodegradable	0.7563
Acute Oral Toxicity	III	0.5158
Carcinogenicity (Three-class)	Non-required	0.6974

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0718	LogS
Caco-2 Permeability	1.0376	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7538	LD50, mol/kg
Fish Toxicity	3.7739	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7163	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyl ethers
Alternative Parents	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.