1,3-DIMETHYL 5-SULFOISOPHTHALATE

Mainterm	1,3-DIMETHYL 5-SULFOISOPHTHALATE
CAS Reg.No.(or other ID)	138-25-0
Regnum	175.105

From www.fda.gov

2D Structure
CID	67310
IUPAC Name	3,5-bis(methoxycarbonyl)benzenesulfonic acid
InChI	InChI=1S/C10H10O7S/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15/h3-5H,1-2H3,(H,13,14,15)
InChI Key	HTXMGVTWXZBZNC-UHFFFAOYSA-N
Canonical SMILES	COC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OC
Molecular Formula	C10H10O7S
Wikipedia	1,3-dimethyl 5-sulfoisophthalate

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 A i B k 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 g A A A A A A A A A U A A A A 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
XLogP3	None
XLogP3-AA	0.4
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+	0.9412
Human Intestinal Absorption	HIA+	0.6522
Caco-2 Permeability	Caco2-	0.6070
P-glycoprotein Substrate	Non-substrate	0.8562
P-glycoprotein Inhibitor	Non-inhibitor	0.9065
P-glycoprotein Inhibitor	Non-inhibitor	0.9465
Renal Organic Cation Transporter	Non-inhibitor	0.9209
Distribution
Subcellular localization	Mitochondria	0.4643
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7617
CYP450 2D6 Substrate	Non-substrate	0.8307
CYP450 3A4 Substrate	Non-substrate	0.6873
CYP450 1A2 Inhibitor	Non-inhibitor	0.8181
CYP450 2C9 Inhibitor	Non-inhibitor	0.7902
CYP450 2D6 Inhibitor	Non-inhibitor	0.9352
CYP450 2C19 Inhibitor	Non-inhibitor	0.7306
CYP450 3A4 Inhibitor	Non-inhibitor	0.9691
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9515
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9642
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9331
AMES Toxicity	Non AMES toxic	0.6231
Carcinogens	Carcinogens	0.8676
Fish Toxicity	High FHMT	0.9387
Tetrahymena Pyriformis Toxicity	Low TPT	0.8377
Honey Bee Toxicity	High HBT	0.7586
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	III	0.4697
Carcinogenicity (Three-class)	Non-required	0.6800

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5347	LogS
Caco-2 Permeability	0.1673	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3670	LD50, mol/kg
Fish Toxicity	1.8614	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0534	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	Benzenesulfonyl compounds Sulfonyls M-phthalic acid and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Dicarboxylic acids and derivatives 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 - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organosulfur 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.