FRCD

Common Name	Pindone(F06139)
2D Structure
FRCD ID	F06139
CAS Number	83-26-1
PubChem CID	6732
Formula	C14H14O3
IUPAC Name	2-(2,2-dimethylpropanoyl)indene-1,3-dione
InChI Key	RZKYEQDPDZUERB-UHFFFAOYSA-N
InChI	InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3
Canonical SMILES	CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O
Isomeric SMILES	CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O
Synonyms	Pivalyn 2-Pivaloyl-1,3-indandione PINDONE Chemrat Pivacin Pivalyl Pindon Pival 83-26-1 Pivalyl Valone
Classifies	Pollutant Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indanes
Subclass	Indanones
Intermediate Tree Nodes	Not available
Direct Parent	Indanediones
Alternative Parents	Hydrocarbon derivatives Organic oxides Aryl alkyl ketones Beta-diketones
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Indanedione - Aryl alkyl ketone - Aryl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.

Property Name	Property Value
Molecular Weight	230.263
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	351
Monoisotopic Mass	230.094
Exact Mass	230.094
XLogP	2.7
Formal Charge	0
Heavy Atom Count	17
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+	0.9684
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7388
P-glycoprotein Substrate	Non-substrate	0.6005
P-glycoprotein Inhibitor	Non-inhibitor	0.5058
P-glycoprotein Inhibitor	Non-inhibitor	0.9326
Renal Organic Cation Transporter	Non-inhibitor	0.9100
Distribution
Subcellular localization	Mitochondria	0.7576
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8125
CYP450 2D6 Substrate	Non-substrate	0.8660
CYP450 3A4 Substrate	Non-substrate	0.5081
CYP450 1A2 Inhibitor	Inhibitor	0.5941
CYP450 2C9 Inhibitor	Non-inhibitor	0.6869
CYP450 2D6 Inhibitor	Non-inhibitor	0.9373
CYP450 2C19 Inhibitor	Non-inhibitor	0.9122
CYP450 3A4 Inhibitor	Non-inhibitor	0.8705
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8444
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9794
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9578
AMES Toxicity	Non AMES toxic	0.9188
Carcinogens	Non-carcinogens	0.8151
Fish Toxicity	High FHMT	0.8591
Tetrahymena Pyriformis Toxicity	High TPT	0.9359
Honey Bee Toxicity	High HBT	0.8018
Biodegradation	Not ready biodegradable	0.9343
Acute Oral Toxicity	II	0.7313
Carcinogenicity (Three-class)	Non-required	0.5798

Model	Value	Unit
Absorption
Aqueous solubility	-4.0476	LogS
Caco-2 Permeability	1.6823	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8839	LD50, mol/kg
Fish Toxicity	0.1673	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8705	pIGC50, ug/L

MRLs

Food	Country	MRLs
Honey	Japan	0.001ppm
Other Aquatic Animal	Japan	0.001ppm
Crustaceans	Japan	0.001ppm
Shelled Molluscas	Japan	0.001ppm
Other Fish	Japan	0.001ppm
Perciformes	Japan	0.001ppm
Anguilliformes	Japan	0.001ppm
Salmoniformes	Japan	0.001ppm
Other Poultry,Eggs	Japan	0.001ppm
Chicken,Eggs	Japan	0.001ppm
Other Poultry Animals,Edible Offal	Japan	0.001ppm
Chicken,Edible Offal	Japan	0.001ppm
Other Poultry Animals,Kidney	Japan	0.001ppm
Chicken,Kidney	Japan	0.001ppm
Other Poultry Animals,Liver	Japan	0.001ppm
Chicken,Liver	Japan	0.001ppm
Other Poultry Animals,Fat	Japan	0.001ppm
Chicken,Fat	Japan	0.001ppm
Other Poultry Animals,Muscle	Japan	0.001ppm
Chicken,Muscle	Japan	0.001ppm