DIETHYLENE GLYCOL BIS(METHACRYLATE)

Mainterm	DIETHYLENE GLYCOL BIS(METHACRYLATE)
CAS Reg.No.(or other ID)	2358-84-1
Regnum	177.1010

From www.fda.gov

2D Structure
CID	16891
IUPAC Name	2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C12H18O5/c1-9(2)11(13)16-7-5-15-6-8-17-12(14)10(3)4/h1,3,5-8H2,2,4H3
InChI Key	XFCMNSHQOZQILR-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCOCCOC(=O)C(=C)C
Molecular Formula	C12H18O5
Wikipedia	diethylene glycol dimethacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	242.271
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Complexity	276.0
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 A A A A D A C g g A I C C A A A B A 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 B A A A I Q A C A A A A A A A C 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	61.8
Monoisotopic Mass	242.115
Exact Mass	242.115
XLogP3	None
XLogP3-AA	1.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.8990
Human Intestinal Absorption	HIA+	0.7940
Caco-2 Permeability	Caco2+	0.5395
P-glycoprotein Substrate	Non-substrate	0.5099
P-glycoprotein Inhibitor	Inhibitor	0.5271
P-glycoprotein Inhibitor	Non-inhibitor	0.7784
Renal Organic Cation Transporter	Non-inhibitor	0.8327
Distribution
Subcellular localization	Mitochondria	0.8147
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9138
CYP450 2D6 Substrate	Non-substrate	0.8782
CYP450 3A4 Substrate	Non-substrate	0.5231
CYP450 1A2 Inhibitor	Non-inhibitor	0.8674
CYP450 2C9 Inhibitor	Non-inhibitor	0.8753
CYP450 2D6 Inhibitor	Non-inhibitor	0.9120
CYP450 2C19 Inhibitor	Non-inhibitor	0.8595
CYP450 3A4 Inhibitor	Non-inhibitor	0.8598
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8106
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8645
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.6482
Fish Toxicity	High FHMT	0.9395
Tetrahymena Pyriformis Toxicity	High TPT	0.7546
Honey Bee Toxicity	High HBT	0.7384
Biodegradation	Ready biodegradable	0.9281
Acute Oral Toxicity	IV	0.6421
Carcinogenicity (Three-class)	Non-required	0.6720

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0170	LogS
Caco-2 Permeability	0.5314	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4536	LD50, mol/kg
Fish Toxicity	0.8660	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1230	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Organic oxides Carbonyl compounds Enoate esters Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.