CHLORINATED PARAFFIN
General Information
| Mainterm | CHLORINATED PARAFFIN |
| CAS Reg.No.(or other ID) | 63449-39-8 |
| Regnum |
175.105 177.1650 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6537497 |
| IUPAC Name | 4,8,11,14,17,21-hexachlorotetracosane |
| InChI | InChI=1S/C24H44Cl6/c1-3-7-19(25)9-5-11-21(27)13-15-23(29)17-18-24(30)16-14-22(28)12-6-10-20(26)8-4-2/h19-24H,3-18H2,1-2H3 |
| InChI Key | QKUNKVYPGIOQNP-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(CCCC(CCC(CCC(CCC(CCCC(CCC)Cl)Cl)Cl)Cl)Cl)Cl |
| Molecular Formula | C24H44Cl6 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 545.316 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 21 |
| Complexity | 334.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 A A A H 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 E 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 I B A A A A A A A A A A A A A A E A g I 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 | 542.157 |
| Exact Mass | 544.154 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 6 |
| 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+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.7518 |
| P-glycoprotein Substrate | Non-substrate | 0.7852 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8982 |
| Non-inhibitor | 0.6168 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8947 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4971 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8390 |
| CYP450 2D6 Substrate | Non-substrate | 0.7396 |
| CYP450 3A4 Substrate | Non-substrate | 0.6430 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5625 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8928 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8349 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9780 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7569 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8721 |
| Non-inhibitor | 0.7199 | |
| AMES Toxicity | Non AMES toxic | 0.7868 |
| Carcinogens | Carcinogens | 0.7600 |
| Fish Toxicity | High FHMT | 0.9379 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9949 |
| Honey Bee Toxicity | High HBT | 0.7470 |
| Biodegradation | Not ready biodegradable | 0.7019 |
| Acute Oral Toxicity | IV | 0.7831 |
| Carcinogenicity (Three-class) | Non-required | 0.6788 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6669 | LogS |
| Caco-2 Permeability | 1.3173 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.1304 | LD50, mol/kg |
| Fish Toxicity | 0.4320 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2662 | 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