1,3-DIMETHYL SULFOISOPHTHALATE

Mainterm	1,3-DIMETHYL SULFOISOPHTHALATE
CAS Reg.No.(or other ID)	50975-82-1
Regnum

From www.fda.gov

2D Structure
CID	18763498
IUPAC Name	2,6-bis(methoxycarbonyl)benzenesulfonic acid
InChI	InChI=1S/C10H10O7S/c1-16-9(11)6-4-3-5-7(10(12)17-2)8(6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChI Key	QOVUSIZUVWPIAP-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)O
Molecular Formula	C10H10O7S

From Pubchem

Property Name	Property Value
Molecular Weight	274.243
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Complexity	398.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g Q A C A A A D A C A 2 A I y C Y A A B I K I A i D S C H B C A E A k A A A I i B E A C M g I J j K A N R i A M Q A k w A E I q Y e I 7 m i O A A A C A A A E A A A A A A Q A A A g A A A A A A A A A A A = =
Topological Polar Surface Area	115.0
Monoisotopic Mass	274.015
Exact Mass	274.015
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9340
Human Intestinal Absorption	HIA+	0.6351
Caco-2 Permeability	Caco2-	0.6095
P-glycoprotein Substrate	Non-substrate	0.8523
P-glycoprotein Inhibitor	Non-inhibitor	0.8769
P-glycoprotein Inhibitor	Non-inhibitor	0.9507
Renal Organic Cation Transporter	Non-inhibitor	0.9214
Distribution
Subcellular localization	Mitochondria	0.5305
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7479
CYP450 2D6 Substrate	Non-substrate	0.8223
CYP450 3A4 Substrate	Non-substrate	0.6814
CYP450 1A2 Inhibitor	Non-inhibitor	0.7769
CYP450 2C9 Inhibitor	Non-inhibitor	0.8114
CYP450 2D6 Inhibitor	Non-inhibitor	0.9391
CYP450 2C19 Inhibitor	Non-inhibitor	0.6900
CYP450 3A4 Inhibitor	Non-inhibitor	0.9735
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9310
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9650
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9233
AMES Toxicity	Non AMES toxic	0.6812
Carcinogens	Carcinogens	0.8417
Fish Toxicity	High FHMT	0.9549
Tetrahymena Pyriformis Toxicity	Low TPT	0.8656
Honey Bee Toxicity	High HBT	0.7096
Biodegradation	Not ready biodegradable	0.8075
Acute Oral Toxicity	III	0.5104
Carcinogenicity (Three-class)	Non-required	0.6899

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6573	LogS
Caco-2 Permeability	0.1459	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2382	LD50, mol/kg
Fish Toxicity	1.8662	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1245	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	m-Phthalate esters
Alternative Parents	Arylsulfonic acids and derivatives Sulfonyls M-phthalic acid and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzenesulfonic acids and derivatives Benzenesulfonyl compounds Organosulfonic acids Benzoyl derivatives Benzoic acid esters Methyl esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoyl - Methyl ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.