PENTAERYTHRITOL
General Information
| Mainterm | PENTAERYTHRITOL |
| CAS Reg.No.(or other ID) | 115-77-5 |
| Regnum |
175.300 175.320 178.2010 176.180 176.210 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8285 |
| IUPAC Name | 2,2-bis(hydroxymethyl)propane-1,3-diol |
| InChI | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 |
| InChI Key | WXZMFSXDPGVJKK-UHFFFAOYSA-N |
| Canonical SMILES | C(C(CO)(CO)CO)O |
| Molecular Formula | C(CH2OH)4 |
| Wikipedia | pentaerythritol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.147 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 51.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 G g A A C A A A D g C g g A I 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 E A A A A A A A Q A A B 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 | 80.9 |
| Monoisotopic Mass | 136.074 |
| Exact Mass | 136.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7894 |
| Human Intestinal Absorption | HIA+ | 0.8442 |
| Caco-2 Permeability | Caco2- | 0.6559 |
| P-glycoprotein Substrate | Non-substrate | 0.7343 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9726 |
| Non-inhibitor | 0.9244 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9104 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5068 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8650 |
| CYP450 2D6 Substrate | Non-substrate | 0.9000 |
| CYP450 3A4 Substrate | Non-substrate | 0.7761 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8318 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9143 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9511 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8719 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9163 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9242 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9786 |
| Non-inhibitor | 0.9690 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5643 |
| Fish Toxicity | Low FHMT | 0.9457 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9955 |
| Honey Bee Toxicity | High HBT | 0.7585 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | IV | 0.6340 |
| Carcinogenicity (Three-class) | Non-required | 0.5930 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6580 | LogS |
| Caco-2 Permeability | 0.3838 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8752 | LD50, mol/kg |
| Fish Toxicity | 2.8613 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1786 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire