TRIDECYL PHOSPHATE
General Information
| Mainterm | TRIDECYL PHOSPHATE |
| CAS Reg.No.(or other ID) | 56831-62-0 |
| Regnum |
178.3570 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 82161 |
| IUPAC Name | tridecyl dihydrogen phosphate |
| InChI | InChI=1S/C13H29O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16/h2-13H2,1H3,(H2,14,15,16) |
| InChI Key | GAJQCIFYLSXSEZ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCOP(=O)(O)O |
| Molecular Formula | C13H29O4P |
| Wikipedia | monotridecyl phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 280.345 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 13 |
| Complexity | 215.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A 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 A A A A A A A A A G g A A C C A A C A C g g A I C A A A A A R A A Q A A A A I A A A A A A A A A A A A A A A A A A A A I A A A A A A A A E A A A A A A G A w K 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 | 66.8 |
| Monoisotopic Mass | 280.18 |
| Exact Mass | 280.18 |
| XLogP3 | None |
| XLogP3-AA | 4.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9104 |
| Human Intestinal Absorption | HIA+ | 0.5469 |
| Caco-2 Permeability | Caco2- | 0.5668 |
| P-glycoprotein Substrate | Non-substrate | 0.5640 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9034 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9091 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7764 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7795 |
| CYP450 2D6 Substrate | Non-substrate | 0.8308 |
| CYP450 3A4 Substrate | Non-substrate | 0.5815 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8523 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8541 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9001 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8530 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9259 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9063 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8117 |
| Non-inhibitor | 0.7448 | |
| AMES Toxicity | Non AMES toxic | 0.8786 |
| Carcinogens | Non-carcinogens | 0.5904 |
| Fish Toxicity | High FHMT | 0.8746 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9808 |
| Honey Bee Toxicity | High HBT | 0.7416 |
| Biodegradation | Not ready biodegradable | 0.5543 |
| Acute Oral Toxicity | III | 0.5990 |
| Carcinogenicity (Three-class) | Non-required | 0.6366 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8752 | LogS |
| Caco-2 Permeability | -0.2457 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4826 | LD50, mol/kg |
| Fish Toxicity | 1.7663 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3521 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphoric acids and derivatives |
| Subclass | Phosphate esters |
| Intermediate Tree Nodes | Alkyl phosphates |
| Direct Parent | Monoalkyl phosphates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Monoalkyl phosphate - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
From ClassyFire