DICHLOROISOCYANURIC ACID

From www.fda.gov

2D Structure
CID	16726
IUPAC Name	1,3-dichloro-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)
InChI Key	CEJLBZWIKQJOAT-UHFFFAOYSA-N
Canonical SMILES	C1(=O)NC(=O)N(C(=O)N1Cl)Cl
Molecular Formula	C3HCl2N3O3
Wikipedia	troclosene sodium

From Pubchem

Property Name	Property Value
Molecular Weight	197.959
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	220.0
CACTVS Substructure Key Fingerprint	A A A D c Q B D M A A G A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A B g A Q I A A A A A A A A A A B A A L A A A A I A A A A E A A A A A A A A A A A A A A A A A C A A A A A A A A A A A A I A S 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 = =
Topological Polar Surface Area	69.7
Monoisotopic Mass	196.939
Exact Mass	196.939
XLogP3	None
XLogP3-AA	0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9775
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2-	0.5349
P-glycoprotein Substrate	Non-substrate	0.8489
P-glycoprotein Inhibitor	Non-inhibitor	0.9424
P-glycoprotein Inhibitor	Non-inhibitor	0.9975
Renal Organic Cation Transporter	Non-inhibitor	0.9073
Distribution
Subcellular localization	Mitochondria	0.8309
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7125
CYP450 2D6 Substrate	Non-substrate	0.8623
CYP450 3A4 Substrate	Non-substrate	0.6628
CYP450 1A2 Inhibitor	Non-inhibitor	0.6928
CYP450 2C9 Inhibitor	Non-inhibitor	0.8553
CYP450 2D6 Inhibitor	Non-inhibitor	0.9105
CYP450 2C19 Inhibitor	Non-inhibitor	0.8204
CYP450 3A4 Inhibitor	Non-inhibitor	0.8270
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9735
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8041
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9685
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.8853
Fish Toxicity	High FHMT	0.8937
Tetrahymena Pyriformis Toxicity	High TPT	0.9430
Honey Bee Toxicity	Low HBT	0.8648
Biodegradation	Not ready biodegradable	0.8451
Acute Oral Toxicity	III	0.8027
Carcinogenicity (Three-class)	Non-required	0.6202

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3776	LogS
Caco-2 Permeability	1.3547	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2584	LD50, mol/kg
Fish Toxicity	1.5855	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7171	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	Triazinones
Intermediate Tree Nodes	Not available
Direct Parent	Triazinones
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives 1,3,5-triazines Organic oxides Organooxygen compounds Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Triazinone - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a carbon atom.