TRIETHYLENE GLYCOL

General Information

From www.fda.gov

2D Structure
CID	8172
IUPAC Name	2-[2-(2-hydroxyethoxy)ethoxy]ethanol
InChI	InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
InChI Key	ZIBGPFATKBEMQZ-UHFFFAOYSA-N
Canonical SMILES	C(COCCOCCO)O
Molecular Formula	C6H14O4
Wikipedia	triethylene glycol

From Pubchem

Property Name	Property Value
Molecular Weight	150.174
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	49.7
CACTVS Substructure Key Fingerprint	A A A D c c B g O 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 A 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	58.9
Monoisotopic Mass	150.089
Exact Mass	150.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.7177
Human Intestinal Absorption	HIA+	0.8022
Caco-2 Permeability	Caco2-	0.6047
P-glycoprotein Substrate	Non-substrate	0.5512
P-glycoprotein Inhibitor	Non-inhibitor	0.8710
P-glycoprotein Inhibitor	Non-inhibitor	0.5686
Renal Organic Cation Transporter	Non-inhibitor	0.8556
Distribution
Subcellular localization	Mitochondria	0.6750
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8550
CYP450 2D6 Substrate	Non-substrate	0.8718
CYP450 3A4 Substrate	Non-substrate	0.7379
CYP450 1A2 Inhibitor	Non-inhibitor	0.9373
CYP450 2C9 Inhibitor	Non-inhibitor	0.9171
CYP450 2D6 Inhibitor	Non-inhibitor	0.9671
CYP450 2C19 Inhibitor	Non-inhibitor	0.9138
CYP450 3A4 Inhibitor	Non-inhibitor	0.9509
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9547
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8496
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8278
AMES Toxicity	Non AMES toxic	0.8251
Carcinogens	Non-carcinogens	0.7438
Fish Toxicity	Low FHMT	0.7461
Tetrahymena Pyriformis Toxicity	Low TPT	0.8616
Honey Bee Toxicity	High HBT	0.6546
Biodegradation	Ready biodegradable	0.6178
Acute Oral Toxicity	IV	0.6404
Carcinogenicity (Three-class)	Non-required	0.7098

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.1905	LogS
Caco-2 Permeability	0.4498	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.9772	LD50, mol/kg
Fish Toxicity	4.7131	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8403	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Dialkyl ethers
Direct Parent	Polyethylene glycols
Alternative Parents	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Polyethylene glycol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).

From ClassyFire

General Function:: Metal ion binding
Specific Function:: Hydrolyzes the beta-1,4-galactan linkages of arabinogalactan type I, a pectic substance found in plants such as soybeans.
Gene Name:: ganB
Uniprot ID:: Q65CX5
Molecular Weight:: 46224.425 Da

General Function:: Pyridoxal phosphate binding
Specific Function:: Catalyzes the reversible conversion of 3-phosphohydroxypyruvate to phosphoserine and of 3-hydroxy-2-oxo-4-phosphonooxybutanoate to phosphohydroxythreonine.
Gene Name:: serC
Uniprot ID:: Q9RME2
Molecular Weight:: 40334.61 Da

From T3DB