2-SULFOETHYL METHACRYLATE

From www.fda.gov

2D Structure
CID	74543
IUPAC Name	2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
InChI	InChI=1S/C6H10O5S/c1-5(2)6(7)11-3-4-12(8,9)10/h1,3-4H2,2H3,(H,8,9,10)
InChI Key	PRAMZQXXPOLCIY-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCS(=O)(=O)O
Molecular Formula	C6H10O5S
Wikipedia	2-sulfoethyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	194.201
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Complexity	271.0
CACTVS Substructure Key Fingerprint	A A A D c c B g O A B 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 Q A C A A A D A C k w A K C C A A A B I K I A g D S C H B A A A A A A A A A A A E A A E A A B A A A I Q A C A A A A A A A A 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	89.0
Monoisotopic Mass	194.025
Exact Mass	194.025
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9245
Human Intestinal Absorption	HIA+	0.5762
Caco-2 Permeability	Caco2-	0.6041
P-glycoprotein Substrate	Non-substrate	0.7348
P-glycoprotein Inhibitor	Non-inhibitor	0.6668
P-glycoprotein Inhibitor	Non-inhibitor	0.9852
Renal Organic Cation Transporter	Non-inhibitor	0.9113
Distribution
Subcellular localization	Mitochondria	0.5112
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8784
CYP450 2D6 Substrate	Non-substrate	0.8408
CYP450 3A4 Substrate	Non-substrate	0.5850
CYP450 1A2 Inhibitor	Non-inhibitor	0.8057
CYP450 2C9 Inhibitor	Non-inhibitor	0.8019
CYP450 2D6 Inhibitor	Non-inhibitor	0.8761
CYP450 2C19 Inhibitor	Non-inhibitor	0.7612
CYP450 3A4 Inhibitor	Non-inhibitor	0.9676
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9422
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6590
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9026
AMES Toxicity	Non AMES toxic	0.6193
Carcinogens	Carcinogens	0.6218
Fish Toxicity	High FHMT	0.8893
Tetrahymena Pyriformis Toxicity	High TPT	0.7839
Honey Bee Toxicity	High HBT	0.7767
Biodegradation	Ready biodegradable	0.7965
Acute Oral Toxicity	III	0.6392
Carcinogenicity (Three-class)	Non-required	0.6235

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1758	LogS
Caco-2 Permeability	-0.0701	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3173	LD50, mol/kg
Fish Toxicity	1.4798	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4447	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic sulfonic acids and derivatives
Subclass	Organosulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Organosulfonic acids
Alternative Parents	Monocarboxylic acids and derivatives Sulfonyls Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alpha,beta-unsaturated carboxylic ester - Enoate ester - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).