TRICHLOROISOCYANURIC ACID

From www.fda.gov

2D Structure
CID	6909
IUPAC Name	1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
InChI Key	YRIZYWQGELRKNT-UHFFFAOYSA-N
Canonical SMILES	C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl
Molecular Formula	C3Cl3N3O3
Wikipedia	symclosene

From Pubchem

Property Name	Property Value
Molecular Weight	232.401
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	202.0
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 A I A A A A A A A A A A B A A I 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	60.9
Monoisotopic Mass	230.901
Exact Mass	230.901
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9813
Human Intestinal Absorption	HIA+	0.9949
Caco-2 Permeability	Caco2-	0.5183
P-glycoprotein Substrate	Non-substrate	0.8630
P-glycoprotein Inhibitor	Non-inhibitor	0.9316
P-glycoprotein Inhibitor	Non-inhibitor	1.0000
Renal Organic Cation Transporter	Non-inhibitor	0.9000
Distribution
Subcellular localization	Mitochondria	0.8425
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6985
CYP450 2D6 Substrate	Non-substrate	0.8499
CYP450 3A4 Substrate	Non-substrate	0.6450
CYP450 1A2 Inhibitor	Non-inhibitor	0.6590
CYP450 2C9 Inhibitor	Non-inhibitor	0.8175
CYP450 2D6 Inhibitor	Non-inhibitor	0.9086
CYP450 2C19 Inhibitor	Non-inhibitor	0.7960
CYP450 3A4 Inhibitor	Non-inhibitor	0.8294
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9693
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8314
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9675
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.8871
Fish Toxicity	High FHMT	0.8783
Tetrahymena Pyriformis Toxicity	High TPT	0.9421
Honey Bee Toxicity	Low HBT	0.8407
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	II	0.7444
Carcinogenicity (Three-class)	Non-required	0.6129

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3540	LogS
Caco-2 Permeability	1.3985	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7269	LD50, mol/kg
Fish Toxicity	1.4743	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7963	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.