C.I. PIGMENT YELLOW 138

From www.fda.gov

2D Structure
CID	5463973
IUPAC Name	4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
InChI	InChI=1S/C26H6Cl8N2O4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29/h1-5,9H
InChI Key	ZEHOVWPIGREOPO-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C(=C1)N3C(=O)C4=C(C3=O)C(=C(C(=C4Cl)Cl)Cl)Cl)N=C(C=C2)C5C(=O)C6=C(C5=O)C(=C(C(=C6Cl)Cl)Cl)Cl
Molecular Formula	C26H6Cl8N2O4
Wikipedia	pigment yellow 138

From Pubchem

Property Name	Property Value
Molecular Weight	693.944
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	1050.0
CACTVS Substructure Key Fingerprint	A A A D c Y B 7 O A A H g A A A A A A A A A A A A A A A A e I A A A A 8 Y M E A A A A A A H i x 9 A A A H g I A A A A A D Q 6 B n i A w w P M I E A C o A 6 V y V A C C g C A l F i A I m m E w d t g I Y P r J l 5 G U I Q h g h C D I z Q c d i M C O h A A Q Y A C T A C Q I A C D A A S Y A S Q A A C A A A A A = =
Topological Polar Surface Area	84.4
Monoisotopic Mass	689.784
Exact Mass	693.778
XLogP3	None
XLogP3-AA	8.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
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+	0.9740
Human Intestinal Absorption	HIA+	0.9844
Caco-2 Permeability	Caco2+	0.5799
P-glycoprotein Substrate	Non-substrate	0.7803
P-glycoprotein Inhibitor	Non-inhibitor	0.6390
P-glycoprotein Inhibitor	Inhibitor	0.5313
Renal Organic Cation Transporter	Non-inhibitor	0.8281
Distribution
Subcellular localization	Mitochondria	0.5513
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8293
CYP450 2D6 Substrate	Non-substrate	0.8625
CYP450 3A4 Substrate	Substrate	0.5222
CYP450 1A2 Inhibitor	Non-inhibitor	0.7961
CYP450 2C9 Inhibitor	Non-inhibitor	0.7226
CYP450 2D6 Inhibitor	Non-inhibitor	0.8981
CYP450 2C19 Inhibitor	Non-inhibitor	0.5702
CYP450 3A4 Inhibitor	Non-inhibitor	0.5492
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5397
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9770
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7492
AMES Toxicity	Non AMES toxic	0.7845
Carcinogens	Non-carcinogens	0.8076
Fish Toxicity	High FHMT	0.9386
Tetrahymena Pyriformis Toxicity	High TPT	0.9737
Honey Bee Toxicity	Low HBT	0.9016
Biodegradation	Not ready biodegradable	0.9965
Acute Oral Toxicity	III	0.5759
Carcinogenicity (Three-class)	Non-required	0.4388

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.0306	LogS
Caco-2 Permeability	1.3643	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2036	LD50, mol/kg
Fish Toxicity	0.6309	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1826	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Indanes
Subclass	Indanones
Intermediate Tree Nodes	Not available
Direct Parent	Indanediones
Alternative Parents	Organopnictogen compounds Isoindoles Phthalimides Pyridines and derivatives Organonitrogen compounds N-substituted carboxylic acid imides Aryl alkyl ketones Hydrocarbon derivatives Quinolines and derivatives Organochlorides Aryl chlorides Vinylogous halides Beta-diketones Heteroaromatic compounds Organic oxides Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indanedione - Phthalimide - Isoindolone - Quinoline - Isoindoline - Isoindole - Isoindole or derivatives - Aryl ketone - Aryl alkyl ketone - 1,3-diketone - Aryl chloride - Aryl halide - Carboxylic acid imide, n-substituted - Pyridine - 1,3-dicarbonyl compound - Vinylogous halide - Carboxylic acid imide - Heteroaromatic compound - Ketone - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic 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.