TETRACHLOROPHTHALIC ANHYDRIDE

Mainterm	TETRACHLOROPHTHALIC ANHYDRIDE
CAS Reg.No.(or other ID)	117-08-8
Regnum	177.1900

From www.fda.gov

2D Structure
CID	8326
IUPAC Name	4,5,6,7-tetrachloro-2-benzofuran-1,3-dione
InChI	InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChI Key	AUHHYELHRWCWEZ-UHFFFAOYSA-N
Canonical SMILES	C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O
Molecular Formula	C8Cl4O3
Wikipedia	tetrachlorophthalic anhydride

From Pubchem

Property Name	Property Value
Molecular Weight	285.885
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	291.0
CACTVS Substructure Key Fingerprint	A A A D c Q B w M A A H A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A E g B A A A A C g I A A A A A D A I A m C A A C I A A B A C I A g D Q C A A C A A A k B A A A i k E A C s g I J j K B N h i C M Q A k w A E I r Q e L y K C O h A A Q I A C R A A Q I A C B A A S I A C A A A A A A A A A = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	283.86
Exact Mass	285.857
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9829
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6326
P-glycoprotein Substrate	Non-substrate	0.7759
P-glycoprotein Inhibitor	Non-inhibitor	0.9361
P-glycoprotein Inhibitor	Non-inhibitor	0.9878
Renal Organic Cation Transporter	Non-inhibitor	0.9019
Distribution
Subcellular localization	Lysosome	0.5792
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8031
CYP450 2D6 Substrate	Non-substrate	0.8918
CYP450 3A4 Substrate	Non-substrate	0.7482
CYP450 1A2 Inhibitor	Inhibitor	0.6638
CYP450 2C9 Inhibitor	Non-inhibitor	0.5837
CYP450 2D6 Inhibitor	Non-inhibitor	0.9405
CYP450 2C19 Inhibitor	Non-inhibitor	0.7361
CYP450 3A4 Inhibitor	Non-inhibitor	0.9184
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9088
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9386
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9830
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8853
Fish Toxicity	High FHMT	0.9895
Tetrahymena Pyriformis Toxicity	High TPT	0.9769
Honey Bee Toxicity	High HBT	0.7209
Biodegradation	Not ready biodegradable	0.9353
Acute Oral Toxicity	IV	0.6181
Carcinogenicity (Three-class)	Non-required	0.4701

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0011	LogS
Caco-2 Permeability	1.2391	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4127	LD50, mol/kg
Fish Toxicity	-0.1651	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4729	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Benzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Phthalic anhydrides
Alternative Parents	Vinylogous halides Hydrocarbon derivatives Aryl chlorides Organic oxides Organooxygen compounds Benzenoids Carboxylic acid anhydrides Isobenzofuranones Dicarboxylic acids and derivatives Oxacyclic compounds Organochlorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Vinylogous halide - Carboxylic acid derivative - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.