1,2-OCTANEDISULFONIC ACID

From www.fda.gov

2D Structure
CID	15185458
IUPAC Name	octane-1,2-disulfonic acid
InChI	InChI=1S/C8H18O6S2/c1-2-3-4-5-6-8(16(12,13)14)7-15(9,10)11/h8H,2-7H2,1H3,(H,9,10,11)(H,12,13,14)
InChI Key	QZQALQWPHXLKSP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC(CS(=O)(=O)O)S(=O)(=O)O
Molecular Formula	C8H18O6S2
Wikipedia	1,2-octanedisulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	274.346
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Complexity	372.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A B g 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 A Q A C A A A C A C E Q A C C A A A A A I I A A A A A A H B A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A g 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 = =
Topological Polar Surface Area	126.0
Monoisotopic Mass	274.054
Exact Mass	274.054
XLogP3	None
XLogP3-AA	0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9051
Human Intestinal Absorption	HIA+	0.8882
Caco-2 Permeability	Caco2-	0.6110
P-glycoprotein Substrate	Non-substrate	0.6482
P-glycoprotein Inhibitor	Non-inhibitor	0.8898
P-glycoprotein Inhibitor	Non-inhibitor	0.9793
Renal Organic Cation Transporter	Non-inhibitor	0.9370
Distribution
Subcellular localization	Mitochondria	0.4317
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7795
CYP450 2D6 Substrate	Non-substrate	0.8297
CYP450 3A4 Substrate	Non-substrate	0.5979
CYP450 1A2 Inhibitor	Non-inhibitor	0.8471
CYP450 2C9 Inhibitor	Non-inhibitor	0.8599
CYP450 2D6 Inhibitor	Non-inhibitor	0.9055
CYP450 2C19 Inhibitor	Non-inhibitor	0.8400
CYP450 3A4 Inhibitor	Non-inhibitor	0.9843
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9642
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7211
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7437
AMES Toxicity	Non AMES toxic	0.8717
Carcinogens	Carcinogens	0.6623
Fish Toxicity	High FHMT	0.8690
Tetrahymena Pyriformis Toxicity	High TPT	0.9604
Honey Bee Toxicity	High HBT	0.7022
Biodegradation	Ready biodegradable	0.8570
Acute Oral Toxicity	III	0.7329
Carcinogenicity (Three-class)	Non-required	0.7316

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8565	LogS
Caco-2 Permeability	0.0264	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3813	LD50, mol/kg
Fish Toxicity	1.6914	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4468	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	Organic oxides Hydrocarbon derivatives Sulfonyls Alkanesulfonic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - 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).