POLY(P-DINITROSOBENZENE)

From www.fda.gov

2D Structure
CID	66921
IUPAC Name	1,4-dinitrosobenzene
InChI	InChI=1S/C6H4N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4H
InChI Key	MKZXROSCOHNKDX-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1N=O)N=O
Molecular Formula	C6H4N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	136.11
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c Y B j M 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 w A A A A A A A A A A A B A A A A H A A E A A A A C A i B E A A w w I A Q A A C B A C R C Q g C C A A A g A g A I i A A A Z I o I I C K A k Z G A I A B g g A A I y A c Q A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	58.9
Monoisotopic Mass	136.027
Exact Mass	136.027
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9773
Human Intestinal Absorption	HIA+	0.9864
Caco-2 Permeability	Caco2+	0.6667
P-glycoprotein Substrate	Non-substrate	0.8893
P-glycoprotein Inhibitor	Non-inhibitor	0.8835
P-glycoprotein Inhibitor	Non-inhibitor	0.9750
Renal Organic Cation Transporter	Non-inhibitor	0.8874
Distribution
Subcellular localization	Mitochondria	0.6515
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8413
CYP450 2D6 Substrate	Non-substrate	0.8671
CYP450 3A4 Substrate	Non-substrate	0.7021
CYP450 1A2 Inhibitor	Inhibitor	0.5419
CYP450 2C9 Inhibitor	Non-inhibitor	0.9028
CYP450 2D6 Inhibitor	Non-inhibitor	0.9193
CYP450 2C19 Inhibitor	Non-inhibitor	0.8714
CYP450 3A4 Inhibitor	Non-inhibitor	0.9595
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9102
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8280
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9659
AMES Toxicity	AMES toxic	0.9337
Carcinogens	Carcinogens	0.7423
Fish Toxicity	Low FHMT	0.6461
Tetrahymena Pyriformis Toxicity	High TPT	0.9857
Honey Bee Toxicity	Low HBT	0.6537
Biodegradation	Not ready biodegradable	0.5974
Acute Oral Toxicity	III	0.8101
Carcinogenicity (Three-class)	Warning	0.5531

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3565	LogS
Caco-2 Permeability	1.7073	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1565	LD50, mol/kg
Fish Toxicity	0.9381	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5755	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Organopnictogen compounds Organic oxides Hydrocarbon derivatives C-nitroso compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.