DICHLOROPROPANE
General Information
| Mainterm | DICHLOROPROPANE |
| CAS Reg.No.(or other ID) | 26638-19-7 |
| Regnum |
176.180 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6573 |
| IUPAC Name | 1,1-dichloropropane |
| InChI | InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3 |
| InChI Key | WIHMGGWNMISDNJ-UHFFFAOYSA-N |
| Canonical SMILES | CCC(Cl)Cl |
| Molecular Formula | C3H6Cl2 |
| Wikipedia | 1,1-dichloropropane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.981 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 18.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A G A I A A A A A C A O A A M A C 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 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 A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 111.985 |
| Exact Mass | 111.985 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7205 |
| P-glycoprotein Substrate | Non-substrate | 0.8425 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9617 |
| Non-inhibitor | 0.9509 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9216 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4643 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7888 |
| CYP450 2D6 Substrate | Non-substrate | 0.7275 |
| CYP450 3A4 Substrate | Non-substrate | 0.7373 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5913 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8196 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9353 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7260 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9595 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7973 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9473 |
| Non-inhibitor | 0.9332 | |
| AMES Toxicity | AMES toxic | 0.5370 |
| Carcinogens | Carcinogens | 0.8404 |
| Fish Toxicity | High FHMT | 0.7615 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9230 |
| Honey Bee Toxicity | High HBT | 0.8350 |
| Biodegradation | Not ready biodegradable | 0.8376 |
| Acute Oral Toxicity | IV | 0.6342 |
| Carcinogenicity (Three-class) | Non-required | 0.6895 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5869 | LogS |
| Caco-2 Permeability | 1.4285 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2715 | LD50, mol/kg |
| Fish Toxicity | 2.1495 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2080 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Organochlorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organochlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom. |
From ClassyFire