FRCD

Common Name	Fentin Hydroxide(F05731)
2D Structure
FRCD ID	F05731
CAS Number	76-87-9
PubChem CID	6327657
Formula	C18H17OSn
IUPAC Name	triphenyltin;hydrate
InChI Key	NRHFWOJROOQKBK-UHFFFAOYSA-N
InChI	InChI=1S/3C6H5.H2O.Sn/c31-2-4-6-5-3-1;;/h31-5H;1H2;
Canonical SMILES	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O
Isomeric SMILES	C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O
Synonyms	Triphenyltin hydroxide FENTIN HYDROXIDE Triphenylstannanol 76-87-9 Vancide ks Hydroxytriphenyltin Hydroxytriphenylstannane Erithane Fenolovo Tenhide
Classifies	Pollutant Pesticide
Update Date	Nov 13, 2018 17:07

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Hydrocarbon derivatives Organic oxides Unsaturated hydrocarbons
Molecular Framework	Not available
Substituents	Monocyclic benzene moiety - Aromatic hydrocarbon - Organic oxygen compound - Unsaturated hydrocarbon - Organic oxide - Hydrocarbon derivative - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Property Name	Property Value
Molecular Weight	368.043
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	207
Monoisotopic Mass	369.03
Exact Mass	369.03
Formal Charge	0
Heavy Atom Count	20
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9695
Human Intestinal Absorption	HIA+	0.9802
Caco-2 Permeability	Caco2+	0.8776
P-glycoprotein Substrate	Non-substrate	0.7898
P-glycoprotein Inhibitor	Non-inhibitor	0.9571
P-glycoprotein Inhibitor	Non-inhibitor	0.9775
Renal Organic Cation Transporter	Non-inhibitor	0.8144
Distribution
Subcellular localization	Mitochondria	0.5963
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7584
CYP450 2D6 Substrate	Non-substrate	0.9300
CYP450 3A4 Substrate	Non-substrate	0.7933
CYP450 1A2 Inhibitor	Non-inhibitor	0.5201
CYP450 2C9 Inhibitor	Non-inhibitor	0.8661
CYP450 2D6 Inhibitor	Non-inhibitor	0.9221
CYP450 2C19 Inhibitor	Non-inhibitor	0.7415
CYP450 3A4 Inhibitor	Non-inhibitor	0.9304
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6194
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9193
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9246
AMES Toxicity	Non AMES toxic	0.9337
Carcinogens	Non-carcinogens	0.5449
Fish Toxicity	High FHMT	0.7782
Tetrahymena Pyriformis Toxicity	High TPT	0.9960
Honey Bee Toxicity	High HBT	0.6143
Biodegradation	Not ready biodegradable	0.8791
Acute Oral Toxicity	III	0.6085
Carcinogenicity (Three-class)	Non-required	0.5507

Model	Value	Unit
Absorption
Aqueous solubility	-3.6461	LogS
Caco-2 Permeability	1.7566	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2125	LD50, mol/kg
Fish Toxicity	1.2320	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7066	pIGC50, ug/L

MRLs

Food	Country	MRLs
Carrots	Australia	0. 2mg/kg
Peanuts	Australia	0.05mg/kg
Coffee Bean	Australia	0.1mg/kg
Cacao Bean	Australia	0.1mg/kg
Celeriac	Australia	0.1mg/kg
Potato	Australia	0.1mg/kg
Pecan	Australia	0.05mg/kg
Celery	Australia	1mg/kg