PHTHALIC ANHYDRIDE

From www.fda.gov

2D Structure
CID	6811
IUPAC Name	2-benzofuran-1,3-dione
InChI	InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
InChI Key	LGRFSURHDFAFJT-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)OC2=O
Molecular Formula	C8H4O3
Wikipedia	phthalic anhydride

From Pubchem

Property Name	Property Value
Molecular Weight	148.117
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	187.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w M A A A 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 G g A A A A A A D A C A m A A w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	148.016
Exact Mass	148.016
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9851
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5387
P-glycoprotein Substrate	Non-substrate	0.7531
P-glycoprotein Inhibitor	Non-inhibitor	0.9324
P-glycoprotein Inhibitor	Non-inhibitor	0.9719
Renal Organic Cation Transporter	Non-inhibitor	0.9010
Distribution
Subcellular localization	Mitochondria	0.4979
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7951
CYP450 2D6 Substrate	Non-substrate	0.9084
CYP450 3A4 Substrate	Non-substrate	0.8090
CYP450 1A2 Inhibitor	Inhibitor	0.5996
CYP450 2C9 Inhibitor	Non-inhibitor	0.8290
CYP450 2D6 Inhibitor	Non-inhibitor	0.9392
CYP450 2C19 Inhibitor	Non-inhibitor	0.8108
CYP450 3A4 Inhibitor	Non-inhibitor	0.9801
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9574
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9666
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9854
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.9250
Fish Toxicity	High FHMT	0.9364
Tetrahymena Pyriformis Toxicity	High TPT	0.8378
Honey Bee Toxicity	High HBT	0.7594
Biodegradation	Ready biodegradable	0.6948
Acute Oral Toxicity	III	0.8057
Carcinogenicity (Three-class)	Non-required	0.7085

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4523	LogS
Caco-2 Permeability	1.0979	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9544	LD50, mol/kg
Fish Toxicity	0.5516	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1054	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	Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzenoids Carboxylic acid anhydrides Isobenzofuranones Dicarboxylic acids and derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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.