FRCD

Common Name	Anilazine(F05027)
2D Structure
Description	Anilazine (ǎ-nǐl-a-zēn) is an organic compound with the chemical formula C9H5Cl3N4. It is a pesticide used on crops. It comes under the category of triazine fungicides. It is used for controlling fungus diseases which attack lawns and turf, cereals, coffee, and a wide variety of vegetables and other crops. It is also used for the control of potato and tomato leafspots.
FRCD ID	F05027
CAS Number	101-05-3
PubChem CID	7541
Formula	C9H5Cl3N4
IUPAC Name	4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
InChI Key	IMHBYKMAHXWHRP-UHFFFAOYSA-N
InChI	InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)
Canonical SMILES	C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
Isomeric SMILES	C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
Wikipedia	Anilazine
Synonyms	Zinochlor Triazin Anilazine DYRENE Anilazin Kemate 101-05-3 Bortrysan Triasym Triasyn
Classifies	Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Aniline and substituted anilines
Alternative Parents	Hydrocarbon derivatives Organopnictogen compounds Organochlorides Heteroaromatic compounds Aryl chlorides Azacyclic compounds Chlorobenzenes Aminotriazines Secondary amines Chloro-s-triazines
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aniline or substituted anilines - Amino-1,3,5-triazine - Chloro-s-triazine - Halo-s-triazine - Aminotriazine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Property Name	Property Value
Molecular Weight	275.517
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	221
Monoisotopic Mass	273.958
Exact Mass	273.958
XLogP	3
Formal Charge	0
Heavy Atom Count	16
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+	0.9457
Human Intestinal Absorption	HIA+	0.9887
Caco-2 Permeability	Caco2+	0.7863
P-glycoprotein Substrate	Non-substrate	0.8180
P-glycoprotein Inhibitor	Non-inhibitor	0.8722
P-glycoprotein Inhibitor	Non-inhibitor	0.9503
Renal Organic Cation Transporter	Non-inhibitor	0.7232
Distribution
Subcellular localization	Mitochondria	0.6502
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8347
CYP450 2D6 Substrate	Non-substrate	0.8845
CYP450 3A4 Substrate	Non-substrate	0.6866
CYP450 1A2 Inhibitor	Non-inhibitor	0.5000
CYP450 2C9 Inhibitor	Non-inhibitor	0.9389
CYP450 2D6 Inhibitor	Non-inhibitor	0.9219
CYP450 2C19 Inhibitor	Non-inhibitor	0.7351
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8834
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.9163
Fish Toxicity	High FHMT	0.6966
Tetrahymena Pyriformis Toxicity	High TPT	0.9773
Honey Bee Toxicity	Low HBT	0.8836
Biodegradation	Not ready biodegradable	0.9952
Acute Oral Toxicity	III	0.7978
Carcinogenicity (Three-class)	Non-required	0.7195

Model	Value	Unit
Absorption
Aqueous solubility	-4.6806	LogS
Caco-2 Permeability	2.0581	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9781	LD50, mol/kg
Fish Toxicity	0.8734	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3832	pIGC50, ug/L

Targets

General Function:: Urokinase plasminogen activator receptor activity
Specific Function:: Acts as a receptor for urokinase plasminogen activator. Plays a role in localizing and promoting plasmin formation. Mediates the proteolysis-independent signal transduction activation effects of U-PA. It is subject to negative-feedback regulation by U-PA which cleaves it into an inactive form.
Gene Name:: PLAUR
Uniprot ID:: Q03405
Molecular Weight:: 36977.62 Da

Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]

General Function:: Cytokine activity
Specific Function:: Produced by activated macrophages, IL-1 stimulates thymocyte proliferation by inducing IL-2 release, B-cell maturation and proliferation, and fibroblast growth factor activity. IL-1 proteins are involved in the inflammatory response, being identified as endogenous pyrogens, and are reported to stimulate the release of prostaglandin and collagenase from synovial cells.
Gene Name:: IL1A
Uniprot ID:: P01583
Molecular Weight:: 30606.29 Da

Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]