BENZOQUINONE DIOXIME

From www.fda.gov

2D Structure
CID	7737
IUPAC Name	N-(4-nitrosophenyl)hydroxylamine
InChI	InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,7,9H
InChI Key	DZCCLNYLUGNUKQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1NO)N=O
Molecular Formula	C6H6N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	138.126
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	110.0
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 U C A A A C A i B E A A w w I B Q A A C B A C R C Q g C C A A A g A g A o i A A A Z I o I I C K A k Z G A I A B g k 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	61.7
Monoisotopic Mass	138.043
Exact Mass	138.043
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+	0.9388
Human Intestinal Absorption	HIA+	0.9588
Caco-2 Permeability	Caco2+	0.5861
P-glycoprotein Substrate	Non-substrate	0.8555
P-glycoprotein Inhibitor	Non-inhibitor	0.9376
P-glycoprotein Inhibitor	Non-inhibitor	0.9720
Renal Organic Cation Transporter	Non-inhibitor	0.9015
Distribution
Subcellular localization	Mitochondria	0.6389
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8205
CYP450 2D6 Substrate	Non-substrate	0.8488
CYP450 3A4 Substrate	Non-substrate	0.7342
CYP450 1A2 Inhibitor	Non-inhibitor	0.5970
CYP450 2C9 Inhibitor	Non-inhibitor	0.7978
CYP450 2D6 Inhibitor	Non-inhibitor	0.8814
CYP450 2C19 Inhibitor	Non-inhibitor	0.8192
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7947
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8472
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9400
AMES Toxicity	AMES toxic	0.9395
Carcinogens	Carcinogens	0.7822
Fish Toxicity	Low FHMT	0.8137
Tetrahymena Pyriformis Toxicity	High TPT	0.9848
Honey Bee Toxicity	Low HBT	0.6934
Biodegradation	Not ready biodegradable	0.9649
Acute Oral Toxicity	II	0.7418
Carcinogenicity (Three-class)	Non-required	0.4268

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5536	LogS
Caco-2 Permeability	1.3508	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5049	LD50, mol/kg
Fish Toxicity	1.7908	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4795	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	N-phenylhydroxylamines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	N-phenylhydroxylamines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Benzene and substituted derivatives 1-hydroxylamino, 2-unsubstituted benzenoids Hydrocarbon derivatives Organic oxides N-organohydroxylamines C-nitroso compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Arylhydroxamate - N-phenylhydroxylamine - 1-hydroxylamino, 2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic nitroso compound - C-nitroso compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - N-organohydroxylamine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-phenylhydroxylamines. These are hydroxylamines that are N-substituted with a phenyl group.