2,4,6-tricholoro-1,3,5-triazine

From www.fda.gov

2D Structure
CID	7954
IUPAC Name	2,4,6-trichloro-1,3,5-triazine
InChI	InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1
InChI Key	MGNCLNQXLYJVJD-UHFFFAOYSA-N
Canonical SMILES	C1(=NC(=NC(=N1)Cl)Cl)Cl
Molecular Formula	C3Cl3N3
Wikipedia	Cyanuric chloride

From Pubchem

Property Name	Property Value
Molecular Weight	184.404
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	69.3
CACTVS Substructure Key Fingerprint	A A A D c Q B D A 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 B g A A A B A I A A A A A A A A A A A A B E A Y I E A A g A A A A J A A A A A k A A I A B A A A A A A C A C A A A A A A A A A A I 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 A A = =
Topological Polar Surface Area	38.7
Monoisotopic Mass	182.916
Exact Mass	182.916
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9755
Human Intestinal Absorption	HIA+	0.9910
Caco-2 Permeability	Caco2+	0.7272
P-glycoprotein Substrate	Non-substrate	0.8444
P-glycoprotein Inhibitor	Non-inhibitor	0.9745
P-glycoprotein Inhibitor	Non-inhibitor	0.9938
Renal Organic Cation Transporter	Non-inhibitor	0.8020
Distribution
Subcellular localization	Mitochondria	0.7005
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8522
CYP450 2D6 Substrate	Non-substrate	0.8144
CYP450 3A4 Substrate	Non-substrate	0.7625
CYP450 1A2 Inhibitor	Non-inhibitor	0.6009
CYP450 2C9 Inhibitor	Non-inhibitor	0.8788
CYP450 2D6 Inhibitor	Non-inhibitor	0.9834
CYP450 2C19 Inhibitor	Non-inhibitor	0.8507
CYP450 3A4 Inhibitor	Non-inhibitor	0.9453
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8230
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9187
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9626
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9385
Fish Toxicity	Low FHMT	0.5404
Tetrahymena Pyriformis Toxicity	High TPT	0.9376
Honey Bee Toxicity	Low HBT	0.6528
Biodegradation	Not ready biodegradable	0.9039
Acute Oral Toxicity	II	0.7114
Carcinogenicity (Three-class)	Non-required	0.6182

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7915	LogS
Caco-2 Permeability	1.7584	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5487	LD50, mol/kg
Fish Toxicity	1.7863	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7098	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	1,3,5-triazines
Intermediate Tree Nodes	Halo-S-triazines
Direct Parent	Chloro-s-triazines
Alternative Parents	Organopnictogen compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Chloro-s-triazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom.