TEREPHTHALIC ACID
General Information
| Mainterm | TEREPHTHALIC ACID |
| CAS Reg.No.(or other ID) | 100-21-0 |
| Regnum |
175.300 175.320 177.1200 177.1500 177.1630 177.1390 177.2420 177.1345 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7489 |
| IUPAC Name | terephthalic acid |
| InChI | InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
| InChI Key | KKEYFWRCBNTPAC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C(=O)O)C(=O)O |
| Molecular Formula | C8H6O4 |
| Wikipedia | terephthalic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.132 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 169.0 |
| 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 e I y D C O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 74.6 |
| Monoisotopic Mass | 166.027 |
| Exact Mass | 166.027 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8775 |
| Human Intestinal Absorption | HIA+ | 0.8911 |
| Caco-2 Permeability | Caco2+ | 0.6539 |
| P-glycoprotein Substrate | Non-substrate | 0.7599 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9905 |
| Non-inhibitor | 0.9898 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9363 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8711 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8297 |
| CYP450 2D6 Substrate | Non-substrate | 0.9551 |
| CYP450 3A4 Substrate | Non-substrate | 0.8286 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9698 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9846 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9601 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9888 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9792 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9914 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9816 |
| Non-inhibitor | 0.9867 | |
| AMES Toxicity | Non AMES toxic | 0.9868 |
| Carcinogens | Non-carcinogens | 0.6949 |
| Fish Toxicity | High FHMT | 0.8803 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7556 |
| Honey Bee Toxicity | High HBT | 0.5901 |
| Biodegradation | Ready biodegradable | 0.8097 |
| Acute Oral Toxicity | IV | 0.6316 |
| Carcinogenicity (Three-class) | Non-required | 0.7467 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6152 | LogS |
| Caco-2 Permeability | 0.7664 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3829 | LD50, mol/kg |
| Fish Toxicity | 1.7801 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8976 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Phthalic acid and derivatives |
| Direct Parent | P-phthalic acid and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Para_phthalic_acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. |
From ClassyFire