trimethylolpropane ethoxylate triacrylate

Mainterm	trimethylolpropane ethoxylate triacrylate
CAS Reg.No.(or other ID)	28961-43-5
Regnum

From www.fda.gov

2D Structure
CID	115157
IUPAC Name	2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
InChI	InChI=1S/C21H32O9/c1-5-18(22)28-12-9-25-15-21(8-4,16-26-10-13-29-19(23)6-2)17-27-11-14-30-20(24)7-3/h5-7H,1-3,8-17H2,4H3
InChI Key	MTPIZGPBYCHTGQ-UHFFFAOYSA-N
Canonical SMILES	CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C
Molecular Formula	C21H32O9

From Pubchem

Property Name	Property Value
Molecular Weight	428.478
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	22
Complexity	483.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P 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 g C g g A I C C A A A B A C I A C D S C A A A A A A A A A A I A A A A A E A B B A A A I A A C A A A F A A A C I I A A A A A J 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	107.0
Monoisotopic Mass	428.205
Exact Mass	428.205
XLogP3	None
XLogP3-AA	2.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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+	0.9743
Human Intestinal Absorption	HIA+	0.9610
Caco-2 Permeability	Caco2+	0.5139
P-glycoprotein Substrate	Substrate	0.5949
P-glycoprotein Inhibitor	Non-inhibitor	0.5557
P-glycoprotein Inhibitor	Non-inhibitor	0.8393
Renal Organic Cation Transporter	Non-inhibitor	0.8554
Distribution
Subcellular localization	Mitochondria	0.7157
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8769
CYP450 2D6 Substrate	Non-substrate	0.8764
CYP450 3A4 Substrate	Non-substrate	0.6148
CYP450 1A2 Inhibitor	Non-inhibitor	0.7905
CYP450 2C9 Inhibitor	Non-inhibitor	0.8116
CYP450 2D6 Inhibitor	Non-inhibitor	0.9167
CYP450 2C19 Inhibitor	Non-inhibitor	0.7542
CYP450 3A4 Inhibitor	Non-inhibitor	0.8881
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9308
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9401
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9066
AMES Toxicity	Non AMES toxic	0.7051
Carcinogens	Non-carcinogens	0.6028
Fish Toxicity	High FHMT	0.9910
Tetrahymena Pyriformis Toxicity	High TPT	0.9888
Honey Bee Toxicity	High HBT	0.7192
Biodegradation	Not ready biodegradable	0.7735
Acute Oral Toxicity	IV	0.5624
Carcinogenicity (Three-class)	Non-required	0.6073

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4158	LogS
Caco-2 Permeability	0.6480	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8097	LD50, mol/kg
Fish Toxicity	0.6607	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4647	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Hydrocarbon derivatives Acrylic acid esters Organic oxides Enoate esters Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Acrylic acid ester - Acrylic 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.