SUCCINIC ANHYDRIDE
General Information
| Mainterm | SUCCINIC ANHYDRIDE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 108-30-5 |
| Regnum |
175.300 176.170 175.380 175.390 177.1210 172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7922 |
| IUPAC Name | oxolane-2,5-dione |
| InChI | InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 |
| InChI Key | RINCXYDBBGOEEQ-UHFFFAOYSA-N |
| Canonical SMILES | C1CC(=O)OC1=O |
| Molecular Formula | C4H4O3 |
| Wikipedia | succinic anhydride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.073 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 102.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g 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 A A A A A A A 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 A A A A A C A A A E A A A A A A A D 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 A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 100.016 |
| Exact Mass | 100.016 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9872 |
| Human Intestinal Absorption | HIA+ | 0.9805 |
| Caco-2 Permeability | Caco2+ | 0.5186 |
| P-glycoprotein Substrate | Non-substrate | 0.8429 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9295 |
| Non-inhibitor | 0.9889 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8746 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7298 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8290 |
| CYP450 2D6 Substrate | Non-substrate | 0.8903 |
| CYP450 3A4 Substrate | Non-substrate | 0.7643 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9020 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9502 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8733 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9742 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9879 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9355 |
| Non-inhibitor | 0.9878 | |
| AMES Toxicity | Non AMES toxic | 0.9228 |
| Carcinogens | Non-carcinogens | 0.8955 |
| Fish Toxicity | Low FHMT | 0.6656 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7757 |
| Honey Bee Toxicity | High HBT | 0.7349 |
| Biodegradation | Ready biodegradable | 0.8981 |
| Acute Oral Toxicity | III | 0.8023 |
| Carcinogenicity (Three-class) | Non-required | 0.6930 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6370 | LogS |
| Caco-2 Permeability | 0.9987 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7901 | LD50, mol/kg |
| Fish Toxicity | 1.6506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2093 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire