TRIMELLITIC ACID

From www.fda.gov

2D Structure
CID	10708
IUPAC Name	benzene-1,2,4-tricarboxylic acid
InChI	InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChI Key	ARCGXLSVLAOJQL-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O
Molecular Formula	C9H6O6
Wikipedia	trimellitic acid

From Pubchem

Property Name	Property Value
Molecular Weight	210.141
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	297.0
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 A A A A A A w A A A A A A A A A A A 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 A 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 F R C A c Q A k w A E I m Y f L 7 v C 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	112.0
Monoisotopic Mass	210.016
Exact Mass	210.016
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+	0.8955
Human Intestinal Absorption	HIA+	0.8821
Caco-2 Permeability	Caco2+	0.6567
P-glycoprotein Substrate	Non-substrate	0.7547
P-glycoprotein Inhibitor	Non-inhibitor	0.9812
P-glycoprotein Inhibitor	Non-inhibitor	0.9917
Renal Organic Cation Transporter	Non-inhibitor	0.9377
Distribution
Subcellular localization	Mitochondria	0.9213
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8185
CYP450 2D6 Substrate	Non-substrate	0.9434
CYP450 3A4 Substrate	Non-substrate	0.8243
CYP450 1A2 Inhibitor	Non-inhibitor	0.9621
CYP450 2C9 Inhibitor	Non-inhibitor	0.9808
CYP450 2D6 Inhibitor	Non-inhibitor	0.9344
CYP450 2C19 Inhibitor	Non-inhibitor	0.9753
CYP450 3A4 Inhibitor	Non-inhibitor	0.9863
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9839
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9821
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9827
AMES Toxicity	Non AMES toxic	0.9851
Carcinogens	Non-carcinogens	0.7473
Fish Toxicity	High FHMT	0.9114
Tetrahymena Pyriformis Toxicity	Low TPT	0.5547
Honey Bee Toxicity	High HBT	0.5152
Biodegradation	Ready biodegradable	0.7403
Acute Oral Toxicity	IV	0.7284
Carcinogenicity (Three-class)	Non-required	0.7773

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7951	LogS
Caco-2 Permeability	0.8080	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4800	LD50, mol/kg
Fish Toxicity	1.6570	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5637	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Benzoic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tricarboxylic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.