ADIPIC ANHYDRIDE
General Information
| Mainterm | ADIPIC ANHYDRIDE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 2035-75-8 |
| Regnum |
172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 567658 |
| IUPAC Name | oxepane-2,7-dione |
| InChI | InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2 |
| InChI Key | JPSKCQCQZUGWNM-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(=O)OC(=O)C1 |
| Molecular Formula | C6H8O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.127 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 123.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A B I A A A A A A A A A A G g A A A A A A C A C A g A A A C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G I S 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 A A A A A A A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 128.047 |
| Exact Mass | 128.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9668 |
| Human Intestinal Absorption | HIA+ | 0.9516 |
| Caco-2 Permeability | Caco2+ | 0.5933 |
| P-glycoprotein Substrate | Non-substrate | 0.7692 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9329 |
| Non-inhibitor | 0.9884 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8815 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7388 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8373 |
| CYP450 2D6 Substrate | Non-substrate | 0.8747 |
| CYP450 3A4 Substrate | Non-substrate | 0.7394 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9264 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8668 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9551 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8520 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9929 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9356 |
| Non-inhibitor | 0.9771 | |
| AMES Toxicity | Non AMES toxic | 0.8447 |
| Carcinogens | Non-carcinogens | 0.8939 |
| Fish Toxicity | High FHMT | 0.6322 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8295 |
| Honey Bee Toxicity | High HBT | 0.7280 |
| Biodegradation | Ready biodegradable | 0.6391 |
| Acute Oral Toxicity | III | 0.7534 |
| Carcinogenicity (Three-class) | Non-required | 0.7359 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8257 | LogS |
| Caco-2 Permeability | 1.0948 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7334 | LD50, mol/kg |
| Fish Toxicity | 1.7407 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0057 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Caprolactone - Oxepane - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. |
From ClassyFire