4,4'-OXYBIS(BENZENESULFONYL HYDRAZIDE)

Mainterm	4,4'-OXYBIS(BENZENESULFONYL HYDRAZIDE)
CAS Reg.No.(or other ID)	80-51-3
Regnum	177.1210 177.2600

From www.fda.gov

2D Structure
CID	6649
IUPAC Name	4-[4-(hydrazinesulfonyl)phenoxy]benzenesulfonohydrazide
InChI	InChI=1S/C12H14N4O5S2/c13-15-22(17,18)11-5-1-9(2-6-11)21-10-3-7-12(8-4-10)23(19,20)16-14/h1-8,15-16H,13-14H2
InChI Key	NBOCQTNZUPTTEI-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NN)S(=O)(=O)NN
Molecular Formula	C12H14N4O5S2
Wikipedia	dihydrazide4,4'-oxybis-benzenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	358.387
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Complexity	516.0
CACTVS Substructure Key Fingerprint	A A A D c c B z u 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 w Y A A A A A A A A A A B Q A A A G g Q Y Q A A A C A S A 0 A A w B 4 A C B A K A A C B C A H B C C B A g I A I I i B g G C I g M J i K E M R q C O C C k w B E I q A e A Q A A A A I A A A A A A A A A B A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	170.0
Monoisotopic Mass	358.041
Exact Mass	358.041
XLogP3	None
XLogP3-AA	-0.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.8149
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2-	0.5561
P-glycoprotein Substrate	Non-substrate	0.8228
P-glycoprotein Inhibitor	Non-inhibitor	0.8750
P-glycoprotein Inhibitor	Non-inhibitor	0.9650
Renal Organic Cation Transporter	Non-inhibitor	0.8799
Distribution
Subcellular localization	Mitochondria	0.5540
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8209
CYP450 2D6 Substrate	Non-substrate	0.8141
CYP450 3A4 Substrate	Non-substrate	0.6289
CYP450 1A2 Inhibitor	Inhibitor	0.7244
CYP450 2C9 Inhibitor	Inhibitor	0.7541
CYP450 2D6 Inhibitor	Non-inhibitor	0.8943
CYP450 2C19 Inhibitor	Inhibitor	0.6911
CYP450 3A4 Inhibitor	Non-inhibitor	0.7142
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5220
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9372
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8658
AMES Toxicity	AMES toxic	0.5833
Carcinogens	Non-carcinogens	0.6637
Fish Toxicity	High FHMT	0.9806
Tetrahymena Pyriformis Toxicity	High TPT	0.7644
Honey Bee Toxicity	High HBT	0.5348
Biodegradation	Not ready biodegradable	0.9284
Acute Oral Toxicity	II	0.5370
Carcinogenicity (Three-class)	Non-required	0.5428

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2890	LogS
Caco-2 Permeability	0.4085	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7121	LD50, mol/kg
Fish Toxicity	1.3685	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3808	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylethers
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylethers
Alternative Parents	Phenoxy compounds Phenol ethers Organic oxides Benzenesulfonamides Hydrocarbon derivatives Organic nitrogen compounds Sulfonohydrazides Hydrazinosulfonyl compounds Benzenesulfonyl compounds Diarylethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylether - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Sulfonohydrazide - Hydrazinosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.