TRIMELLITIC ANHYDRIDE

From www.fda.gov

2D Structure
CID	11089
IUPAC Name	1,3-dioxo-2-benzofuran-5-carboxylic acid
InChI	InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)
InChI Key	SRPWOOOHEPICQU-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O
Molecular Formula	C9H4O5
Wikipedia	trimellitic anhydride

From Pubchem

Property Name	Property Value
Molecular Weight	192.126
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Complexity	308.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w O 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 C A A A D A C A m A A w C I A A B g 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 c Q A k w A E I u Y e L 7 v i O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	80.7
Monoisotopic Mass	192.006
Exact Mass	192.006
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9721
Human Intestinal Absorption	HIA+	0.9735
Caco-2 Permeability	Caco2-	0.5961
P-glycoprotein Substrate	Non-substrate	0.7188
P-glycoprotein Inhibitor	Non-inhibitor	0.9706
P-glycoprotein Inhibitor	Non-inhibitor	0.9735
Renal Organic Cation Transporter	Non-inhibitor	0.9170
Distribution
Subcellular localization	Mitochondria	0.5496
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7669
CYP450 2D6 Substrate	Non-substrate	0.9012
CYP450 3A4 Substrate	Non-substrate	0.8056
CYP450 1A2 Inhibitor	Inhibitor	0.5118
CYP450 2C9 Inhibitor	Non-inhibitor	0.8724
CYP450 2D6 Inhibitor	Non-inhibitor	0.9523
CYP450 2C19 Inhibitor	Non-inhibitor	0.9322
CYP450 3A4 Inhibitor	Non-inhibitor	0.9665
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9869
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9740
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9862
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9301
Fish Toxicity	High FHMT	0.9281
Tetrahymena Pyriformis Toxicity	High TPT	0.8212
Honey Bee Toxicity	High HBT	0.7329
Biodegradation	Ready biodegradable	0.7562
Acute Oral Toxicity	III	0.6197
Carcinogenicity (Three-class)	Non-required	0.6737

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4381	LogS
Caco-2 Permeability	0.6945	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3665	LD50, mol/kg
Fish Toxicity	0.5531	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1244	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	Tricarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzenoids Carboxylic acid anhydrides Isobenzofuranones Oxacyclic compounds Carboxylic acids
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Tricarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Oxacycle - Carboxylic acid - 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.