FRCD

Common Name	Dimethametryn(F06001)
2D Structure
FRCD ID	F06001
CAS Number	22936-75-0
PubChem CID	31573
Formula	C11H21N5S
IUPAC Name	4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
InChI Key	IKYICRRUVNIHPP-UHFFFAOYSA-N
InChI	InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
Canonical SMILES	CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C
Isomeric SMILES	CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C
Synonyms	DIMETHAMETRYN Caswell No. 578AB Dimethametorin Dimethametryne 22936-75-0 Belclene 310 Caswell No. 380C Dimethametryn [BSI:ISO] Dimethametryne [ISO-French] CG 7103
Classifies	Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	1,3,5-triazines
Intermediate Tree Nodes	Not available
Direct Parent	Methylthio-s-triazines
Alternative Parents	Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Alkylarylthioethers Alkyl-2-thio-S-triazines
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Alkylarylthioether - Heteroaromatic compound - Azacycle - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.

Property Name	Property Value
Molecular Weight	255.384
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Complexity	214
Monoisotopic Mass	255.152
Exact Mass	255.152
XLogP	3.9
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.8018
Human Intestinal Absorption	HIA+	0.8794
Caco-2 Permeability	Caco2-	0.5175
P-glycoprotein Substrate	Non-substrate	0.6744
P-glycoprotein Inhibitor	Non-inhibitor	0.7869
P-glycoprotein Inhibitor	Non-inhibitor	0.8166
Renal Organic Cation Transporter	Non-inhibitor	0.7862
Distribution
Subcellular localization	Mitochondria	0.5251
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8601
CYP450 2D6 Substrate	Non-substrate	0.7535
CYP450 3A4 Substrate	Non-substrate	0.6841
CYP450 1A2 Inhibitor	Inhibitor	0.7864
CYP450 2C9 Inhibitor	Non-inhibitor	0.6403
CYP450 2D6 Inhibitor	Non-inhibitor	0.8580
CYP450 2C19 Inhibitor	Inhibitor	0.7931
CYP450 3A4 Inhibitor	Non-inhibitor	0.8740
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5058
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9631
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8124
AMES Toxicity	Non AMES toxic	0.8415
Carcinogens	Non-carcinogens	0.8907
Fish Toxicity	Low FHMT	0.6509
Tetrahymena Pyriformis Toxicity	High TPT	0.9004
Honey Bee Toxicity	Low HBT	0.6349
Biodegradation	Not ready biodegradable	0.9921
Acute Oral Toxicity	III	0.8378
Carcinogenicity (Three-class)	Warning	0.3969

Model	Value	Unit
Absorption
Aqueous solubility	-3.2648	LogS
Caco-2 Permeability	1.4173	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1872	LD50, mol/kg
Fish Toxicity	2.1951	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3723	pIGC50, ug/L

MRLs

Food	Product Code	Country	MRLs	Application Date	Notes
Rice(Brown Rice)		Japan	0.1ppm