2,3-DIBROMOPROPIONALDEHYDE
General Information
| Mainterm | 2,3-DIBROMOPROPIONALDEHYDE |
| CAS Reg.No.(or other ID) | 5221-17-0 |
| Regnum |
176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 92216 |
| IUPAC Name | 2,3-dibromopropanal |
| InChI | InChI=1S/C3H4Br2O/c4-1-3(5)2-6/h2-3H,1H2 |
| InChI Key | ZMDDOWQHSDJXDW-UHFFFAOYSA-N |
| Canonical SMILES | C(C(C=O)Br)Br |
| Molecular Formula | C3H4Br2O |
| Wikipedia | 2,3-dibromopropanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 215.872 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 46.1 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A I A A A G 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 A A A A A G g B A A A A B y A C g g A I A A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A C A g 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 A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 213.863 |
| Exact Mass | 215.861 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9890 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2+ | 0.7293 |
| P-glycoprotein Substrate | Non-substrate | 0.8773 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9673 |
| Non-inhibitor | 0.9191 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8683 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6231 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8507 |
| CYP450 2D6 Substrate | Non-substrate | 0.8055 |
| CYP450 3A4 Substrate | Non-substrate | 0.7693 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5236 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9567 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8218 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9668 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8942 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9688 |
| Non-inhibitor | 0.9567 | |
| AMES Toxicity | AMES toxic | 0.9896 |
| Carcinogens | Carcinogens | 0.7058 |
| Fish Toxicity | High FHMT | 0.5780 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8110 |
| Biodegradation | Not ready biodegradable | 0.8176 |
| Acute Oral Toxicity | II | 0.6019 |
| Carcinogenicity (Three-class) | Non-required | 0.5464 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4768 | LogS |
| Caco-2 Permeability | 1.5551 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9545 | LD50, mol/kg |
| Fish Toxicity | 0.1458 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.6953 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-bromoaldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-bromoaldehyde - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha-bromoaldehydes. These are aldehydes with the general formula C(Br)C(=O)H, with in which the aldehydic C=O function is conjugated to a C-Br group. |
From ClassyFire