TRIETHYLENE GLYCOL MONOMETHACRYLATE

Mainterm	TRIETHYLENE GLYCOL MONOMETHACRYLATE
CAS Reg.No.(or other ID)	2351-42-0
Regnum	175.300

From www.fda.gov

2D Structure
CID	13908061
IUPAC Name	2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C10H18O5/c1-9(2)10(12)15-8-7-14-6-5-13-4-3-11/h11H,1,3-8H2,2H3
InChI Key	MZGMQAMKOBOIDR-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCOCCOCCO
Molecular Formula	C10H18O5
Wikipedia	triethylene glycol monomethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	218.249
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Complexity	190.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 D A C g g A I C C A A A B g C I A g D S C A A A A A A A A A A A A A E A A E A B F A A A I Q A C A A A A A A A D I I 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	65.0
Monoisotopic Mass	218.115
Exact Mass	218.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8080
Human Intestinal Absorption	HIA+	0.7375
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Substrate	0.5755
P-glycoprotein Inhibitor	Non-inhibitor	0.6725
P-glycoprotein Inhibitor	Non-inhibitor	0.8392
Renal Organic Cation Transporter	Non-inhibitor	0.8371
Distribution
Subcellular localization	Mitochondria	0.7272
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8448
CYP450 2D6 Substrate	Non-substrate	0.8673
CYP450 3A4 Substrate	Non-substrate	0.5829
CYP450 1A2 Inhibitor	Non-inhibitor	0.8927
CYP450 2C9 Inhibitor	Non-inhibitor	0.9082
CYP450 2D6 Inhibitor	Non-inhibitor	0.9322
CYP450 2C19 Inhibitor	Non-inhibitor	0.8998
CYP450 3A4 Inhibitor	Non-inhibitor	0.8782
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9538
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8379
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7979
AMES Toxicity	Non AMES toxic	0.9322
Carcinogens	Non-carcinogens	0.7772
Fish Toxicity	High FHMT	0.8522
Tetrahymena Pyriformis Toxicity	Low TPT	0.5764
Honey Bee Toxicity	High HBT	0.7268
Biodegradation	Ready biodegradable	0.9585
Acute Oral Toxicity	IV	0.6254
Carcinogenicity (Three-class)	Non-required	0.7305

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8469	LogS
Caco-2 Permeability	0.4985	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4489	LD50, mol/kg
Fish Toxicity	2.8603	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1032	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	Monocarboxylic acids and derivatives Primary alcohols Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Polyethylene glycol - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Primary alcohol - Carbonyl group - 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).