ETHYLENE GLYCOL MONOETHYL ETHER

General Information

Mainterm	ETHYLENE GLYCOL MONOETHYL ETHER
Doc Type	ASP
CAS Reg.No.(or other ID)	110-80-5
Regnum	175.105 177.2600 73.1

From www.fda.gov

2D Structure
CID	8076
IUPAC Name	2-ethoxyethanol
InChI	InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChI Key	ZNQVEEAIQZEUHB-UHFFFAOYSA-N
Canonical SMILES	CCOCCO
Molecular Formula	C4H10O2
Wikipedia	ethylene glycol monoethyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	90.122
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	21.5
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A 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 A 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	29.5
Monoisotopic Mass	90.068
Exact Mass	90.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9499
Human Intestinal Absorption	HIA+	0.9855
Caco-2 Permeability	Caco2+	0.6265
P-glycoprotein Substrate	Substrate	0.5389
P-glycoprotein Inhibitor	Non-inhibitor	0.7498
P-glycoprotein Inhibitor	Non-inhibitor	0.8506
Renal Organic Cation Transporter	Non-inhibitor	0.8538
Distribution
Subcellular localization	Lysosome	0.6158
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7881
CYP450 2D6 Substrate	Non-substrate	0.8393
CYP450 3A4 Substrate	Non-substrate	0.6951
CYP450 1A2 Inhibitor	Non-inhibitor	0.8263
CYP450 2C9 Inhibitor	Non-inhibitor	0.9095
CYP450 2D6 Inhibitor	Non-inhibitor	0.9469
CYP450 2C19 Inhibitor	Non-inhibitor	0.8938
CYP450 3A4 Inhibitor	Non-inhibitor	0.9471
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8591
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6663
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.5367
Fish Toxicity	Low FHMT	0.8547
Tetrahymena Pyriformis Toxicity	Low TPT	0.9941
Honey Bee Toxicity	High HBT	0.6620
Biodegradation	Ready biodegradable	0.7562
Acute Oral Toxicity	III	0.8046
Carcinogenicity (Three-class)	Non-required	0.6310

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.0652	LogS
Caco-2 Permeability	1.1482	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5955	LD50, mol/kg
Fish Toxicity	4.4968	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.7797	pIGC50, ug/L

From admetSAR

Route of Exposure	None
Mechanism of Toxicity	None
Metabolism	None
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level	None
Health Effects	None
Treatment	None
Reference

From T3DB

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.

From ClassyFire

Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

From T3DB